5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane

C57H90N12O10 — CID 160553975

IUPAC5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane
SMILESC.C.C.C.C.CCN(Cc1ccccc1)NC(=O)c1cc(C(=O)O)nn1CC.CCN(N)Cc1ccccc1.CCOC(=O)c1cc(C(=O)NN(CC)Cc2ccccc2)n(CC)n1.CCOC(=O)c1cc(C(=O)O)n(CC)n1
InChIInChI=1S/C18H24N4O3.C16H20N4O3.C9H12N2O4.C9H14N2.5CH4/c1-4-21(13-14-10-8-7-9-11-14)20-17(23)16-12-15(18(24)25-6-3)19-22(16)5-2;1-3-19(11-12-8-6-5-7-9-12)18-15(21)14-10-13(16(22)23)17-20(14)4-2;1-3-11-7(8(12)13)5-6(10-11)9(14)15-4-2;1-2-11(10)8-9-6-4-3-5-7-9;;;;;/h7-12H,4-6,13H2,1-3H3,(H,20,23);5-10H,3-4,11H2,1-2H3,(H,18,21)(H,22,23);5H,3-4H2,1-2H3,(H,12,13);3-7H,2,8,10H2,1H3;5*1H4
InChIKeyQYLAFFLPYIKTJT-UHFFFAOYSA-N
MW1103.42 g/mol
LogP9.36
Rot. Bonds22

About 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane

5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane (PubChem CID 160553975) has the molecular formula C57H90N12O10 and a molecular weight of 1103.42 g/mol. Its IUPAC name is 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane.

Molecular Properties

Compound Name5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane
PubChem CID160553975
Molecular FormulaC57H90N12O10
Molecular Weight1103.42 g/mol
Exact Mass1102.69
IUPAC Name5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane
SMILESC.C.C.C.C.CCN(Cc1ccccc1)NC(=O)c1cc(C(=O)O)nn1CC.CCN(N)Cc1ccccc1.CCOC(=O)c1cc(C(=O)NN(CC)Cc2ccccc2)n(CC)n1.CCOC(=O)c1cc(C(=O)O)n(CC)n1
InChIInChI=1S/C18H24N4O3.C16H20N4O3.C9H12N2O4.C9H14N2.5CH4/c1-4-21(13-14-10-8-7-9-11-14)20-17(23)16-12-15(18(24)25-6-3)19-22(16)5-2;1-3-19(11-12-8-6-5-7-9-12)18-15(21)14-10-13(16(22)23)17-20(14)4-2;1-3-11-7(8(12)13)5-6(10-11)9(14)15-4-2;1-2-11(10)8-9-6-4-3-5-7-9;;;;;/h7-12H,4-6,13H2,1-3H3,(H,20,23);5-10H,3-4,11H2,1-2H3,(H,18,21)(H,22,23);5H,3-4H2,1-2H3,(H,12,13);3-7H,2,8,10H2,1H3;5*1H4
InChIKeyQYLAFFLPYIKTJT-UHFFFAOYSA-N
XLogP9.36
TPSA274.60 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.42
LogP ≤ 59.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1H-Pyrazole-3-carboxylic acid, 5-[[methyl[(1S,2S)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-1-[2-[methyl[(1S,2S)-2-(phenylmethoxy)cyclohexyl]amino]-2-oxoethyl]-
CID 16074256
5-[[(1S,2S)-2-benzyloxycyclohexyl]carbamoyl]-1-[2-[(2R)-2-(benzyloxymethyl)pyrrolidin-1-yl]-2-oxo-ethyl]pyrazole-3-carboxylic acid
CID 16074294
5-[[1-(Cyclohexylmethyl)-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2,4-difluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 126504096
5-[[1-[(3,4-Difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 134417460
5-[[1-[(3,5-Difluorophenyl)methyl]-5-methylpyrazole-3-carbonyl]oxymethyl]-1-(2-phenylethyl)pyrazole-3-carboxylic acid
CID 138742338
Ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate
CID 59377477
1-Benzyl-5-[(1-benzyl-5-methylpyrazole-3-carbonyl)oxymethyl]pyrazole-3-carboxylic acid
CID 134417461
potassium;1-(bromomethyl)-4-methylbenzene;ethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-2-[(4-methylphenyl)methyl]pyrazole-3-carboxylate;ethyl 5-methyl-1H-pyrazole-3-carboxylate;hydroxide
CID 157394827
sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;tert-butyl N-[(1-benzyl-5-methylpyrazol-3-yl)methyl]-N-methylcarbamate;tert-butyl N-[(1-benzyl-5-oxo-4H-pyrazol-3-yl)methyl]-N-methylcarbamate;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate
CID 157410597
Ethyl 5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylate;5-methyl-1-(2-phenylethyl)pyrazole-3-carboxylic acid
CID 157649255
sodium;benzylhydrazine;1-benzyl-5-methyl-3-propylpyrazole;(1-benzyl-5-methylpyrazol-3-yl)methanol;carbon dioxide;(Z)-1-ethoxy-1-oxopent-2-en-3-olate;ethyl 1-benzyl-5-methylpyrazole-3-carboxylate;ethyl 1-benzyl-5-oxo-4H-pyrazole-3-carboxylate
CID 157937721
Lithium;2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylic acid;ethyl 2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxylate;ethyl carbonochloridate;ethyl 2-[3-[(ethoxycarbonylamino)methyl]phenyl]-5-methylpyrazole-3-carboxylate;hydroxide;hydrochloride
CID 158396024

Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane?
The IUPAC name of 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane (CID 160553975) is 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane.
What is the SMILES notation for 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane?
The canonical SMILES for 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane is C.C.C.C.C.CCN(Cc1ccccc1)NC(=O)c1cc(C(=O)O)nn1CC.CCN(N)Cc1ccccc1.CCOC(=O)c1cc(C(=O)NN(CC)Cc2ccccc2)n(CC)n1.CCOC(=O)c1cc(C(=O)O)n(CC)n1.
What is the InChIKey of 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane?
The InChIKey is QYLAFFLPYIKTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3.C16H20N4O3.C9H12N2O4.C9H14N2.5CH4/c1-4-21(13-14-10-8-7-9-11-14)20-17(23)16-12-15(18(24)25-6-3)19-22(16)5-2;1-3-19(11-12-8-6-5-7-9-12)18-15(21)14-10-13(16(22)23)17-20(14)4-2;1-3-11-7(8(12)13)5-6(10-11)9(14)15-4-2;1-2-11(10)8-9-6-4-3-5-7-9;;;;;/h7-12H,4-6,13H2,1-3H3,(H,20,23);5-10H,3-4,11H2,1-2H3,(H,18,21)(H,22,23);5H,3-4H2,1-2H3,(H,12,13);3-7H,2,8,10H2,1H3;5*1H4.
What are the key properties of 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane?
5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane has a molecular weight of 1103.42 g/mol, XLogP of 9.36, 22 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane is sourced from PubChem (CID 160553975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).