2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole

C79H98F3N17O20P2 — CID 161350244

IUPAC2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
SMILESC/C(=N\C(C)C)c1ccccc1C(=O)O.C/C(=N\c1ccccc1)C(=O)O.CC(C)(C)C/N=C(\C(=O)O)C(C)(C)C.Cc1cc(C(=O)O)n[nH]1.Cc1cc(C(F)(F)F)cc(C(=O)O)n1.Cc1cccc(P(=O)(O)O)n1.Cc1cn[nH]c1C(=O)O.Cn1ccc(C(=O)O)n1.Cn1ccc(P(=O)(O)O)n1.c1cc(Cn2cccn2)cc(Cn2cccn2)c1
InChIInChI=1S/C14H14N4.C12H15NO2.C11H21NO2.C9H9NO2.C8H6F3NO2.C6H8NO3P.3C5H6N2O2.C4H7N2O3P/c1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;1-8(2)13-9(3)10-6-4-5-7-11(10)12(14)15;1-10(2,3)7-12-8(9(13)14)11(4,5)6;1-7(9(11)12)10-8-5-3-2-4-6-8;1-4-2-5(8(9,10)11)3-6(12-4)7(13)14;1-5-3-2-4-6(7-5)11(8,9)10;1-7-3-2-4(6-7)5(8)9;1-3-2-6-7-4(3)5(8)9;1-3-2-4(5(8)9)7-6-3;1-6-3-2-4(5-6)10(7,8)9/h1-10H,11-12H2;4-8H,1-3H3,(H,14,15);7H2,1-6H3,(H,13,14);2-6H,1H3,(H,11,12);2-3H,1H3,(H,13,14);2-4H,1H3,(H2,8,9,10);2-3H,1H3,(H,8,9);2*2H,1H3,(H,6,7)(H,8,9);2-3H,1H3,(H2,7,8,9)/b;13-9+;12-8+;10-7+;;;;;;
InChIKeyVNVKGESLIZHZCW-WNBUSUOTSA-N
MW1724.69 g/mol
LogP11.72
Rot. Bonds17

About 2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole

2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole (PubChem CID 161350244) has the molecular formula C79H98F3N17O20P2 and a molecular weight of 1724.69 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
PubChem CID161350244
Molecular FormulaC79H98F3N17O20P2
Molecular Weight1724.69 g/mol
Exact Mass1723.66
IUPAC Name2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
SMILESC/C(=N\C(C)C)c1ccccc1C(=O)O.C/C(=N\c1ccccc1)C(=O)O.CC(C)(C)C/N=C(\C(=O)O)C(C)(C)C.Cc1cc(C(=O)O)n[nH]1.Cc1cc(C(F)(F)F)cc(C(=O)O)n1.Cc1cccc(P(=O)(O)O)n1.Cc1cn[nH]c1C(=O)O.Cn1ccc(C(=O)O)n1.Cn1ccc(P(=O)(O)O)n1.c1cc(Cn2cccn2)cc(Cn2cccn2)c1
InChIInChI=1S/C14H14N4.C12H15NO2.C11H21NO2.C9H9NO2.C8H6F3NO2.C6H8NO3P.3C5H6N2O2.C4H7N2O3P/c1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;1-8(2)13-9(3)10-6-4-5-7-11(10)12(14)15;1-10(2,3)7-12-8(9(13)14)11(4,5)6;1-7(9(11)12)10-8-5-3-2-4-6-8;1-4-2-5(8(9,10)11)3-6(12-4)7(13)14;1-5-3-2-4-6(7-5)11(8,9)10;1-7-3-2-4(6-7)5(8)9;1-3-2-6-7-4(3)5(8)9;1-3-2-4(5(8)9)7-6-3;1-6-3-2-4(5-6)10(7,8)9/h1-10H,11-12H2;4-8H,1-3H3,(H,14,15);7H2,1-6H3,(H,13,14);2-6H,1H3,(H,11,12);2-3H,1H3,(H,13,14);2-4H,1H3,(H2,8,9,10);2-3H,1H3,(H,8,9);2*2H,1H3,(H,6,7)(H,8,9);2-3H,1H3,(H2,7,8,9)/b;13-9+;12-8+;10-7+;;;;;;
InChIKeyVNVKGESLIZHZCW-WNBUSUOTSA-N
XLogP11.72
TPSA567.66 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001724.69
LogP ≤ 511.72
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole with MolForge

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Related Compounds

2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;(3-methylphenyl)phosphonic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
CID 157087113
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;(Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one;(Z)-4-hydroxypent-3-en-2-one;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;1H-pyrazol-2-ium-2-yl-tri(pyrazol-1-yl)boranuide;pyridine-2-carboxylic acid
CID 167712566
Bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid
CID 159076264
2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
CID 160379405
2,2-dimethylbutane;ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid
CID 161213031
Bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid
CID 161593709
Bis(1-benzyl-5-methylpyrazole-3-carboxylic acid);1-(cyclohexylmethyl)-5-methylpyrazole-3-carboxylic acid;1-[(2,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,4-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;1-[(2-fluorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid;5-methyl-1-[(2-methylphenyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazole-3-carboxylic acid;5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylic acid;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid
CID 161638801
ethane;(Z)-4-hydroxy-3-methylpent-3-en-2-one;2-phenyl-1H-pyrazol-2-ium;2-phenylpyridine;4H-pyrazol-1-ium-1-yl-tri(pyrazol-1-yl)boranuide;2-(1H-pyrazol-5-yl)pyridine;pyridine-2-carboxylic acid
CID 162226891

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole?
The IUPAC name of 2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole (CID 161350244) is 2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole.
What is the SMILES notation for 2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole?
The canonical SMILES for 2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole is C/C(=N\C(C)C)c1ccccc1C(=O)O.C/C(=N\c1ccccc1)C(=O)O.CC(C)(C)C/N=C(\C(=O)O)C(C)(C)C.Cc1cc(C(=O)O)n[nH]1.Cc1cc(C(F)(F)F)cc(C(=O)O)n1.Cc1cccc(P(=O)(O)O)n1.Cc1cn[nH]c1C(=O)O.Cn1ccc(C(=O)O)n1.Cn1ccc(P(=O)(O)O)n1.c1cc(Cn2cccn2)cc(Cn2cccn2)c1.
What is the InChIKey of 2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole?
The InChIKey is VNVKGESLIZHZCW-WNBUSUOTSA-N. The full InChI is InChI=1S/C14H14N4.C12H15NO2.C11H21NO2.C9H9NO2.C8H6F3NO2.C6H8NO3P.3C5H6N2O2.C4H7N2O3P/c1-4-13(11-17-8-2-6-15-17)10-14(5-1)12-18-9-3-7-16-18;1-8(2)13-9(3)10-6-4-5-7-11(10)12(14)15;1-10(2,3)7-12-8(9(13)14)11(4,5)6;1-7(9(11)12)10-8-5-3-2-4-6-8;1-4-2-5(8(9,10)11)3-6(12-4)7(13)14;1-5-3-2-4-6(7-5)11(8,9)10;1-7-3-2-4(6-7)5(8)9;1-3-2-6-7-4(3)5(8)9;1-3-2-4(5(8)9)7-6-3;1-6-3-2-4(5-6)10(7,8)9/h1-10H,11-12H2;4-8H,1-3H3,(H,14,15);7H2,1-6H3,(H,13,14);2-6H,1H3,(H,11,12);2-3H,1H3,(H,13,14);2-4H,1H3,(H2,8,9,10);2-3H,1H3,(H,8,9);2*2H,1H3,(H,6,7)(H,8,9);2-3H,1H3,(H2,7,8,9)/b;13-9+;12-8+;10-7+;;;;;;.
What are the key properties of 2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole?
2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole has a molecular weight of 1724.69 g/mol, XLogP of 11.72, 17 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylimino)-3,3-dimethylbutanoic acid;2-(C-methyl-N-propan-2-ylcarbonimidoyl)benzoic acid;1-methylpyrazole-3-carboxylic acid;4-methyl-1H-pyrazole-5-carboxylic acid;5-methyl-1H-pyrazole-3-carboxylic acid;(1-methylpyrazol-3-yl)phosphonic acid;(6-methyl-2-pyridinyl)phosphonic acid;6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid;2-phenyliminopropanoic acid;1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole is sourced from PubChem (CID 161350244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).