3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid

C16H18ClN3O3 — CID 119228298

IUPAC3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1cn(C)nc1-c1ccccc1Cl)C(=O)O
InChIInChI=1S/C16H18ClN3O3/c1-10(16(22)23)8-19(2)15(21)12-9-20(3)18-14(12)11-6-4-5-7-13(11)17/h4-7,9-10H,8H2,1-3H3,(H,22,23)
InChIKeyOUUFGDURRJQVEC-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.53
Rot. Bonds5

About 3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid

3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119228298) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID119228298
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1cn(C)nc1-c1ccccc1Cl)C(=O)O
InChIInChI=1S/C16H18ClN3O3/c1-10(16(22)23)8-19(2)15(21)12-9-20(3)18-14(12)11-6-4-5-7-13(11)17/h4-7,9-10H,8H2,1-3H3,(H,22,23)
InChIKeyOUUFGDURRJQVEC-UHFFFAOYSA-N
XLogP2.53
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
CID 122046928
3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-1-methylpyrazole-4-carboxamide
CID 56790848
N,1-dimethyl-3-phenyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 99832496
(3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952941
3-(2-chlorophenyl)-4-ethyl-1-methylpyrazole
CID 123288377
3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
CID 122111769
2-methyl-3-[methyl-(1-methyl-6-oxopyridine-2-carbonyl)amino]propanoic acid
CID 120524378
2-methyl-3-[methyl-(2-methyl-6-phenylpyridine-3-carbonyl)amino]propanoic acid
CID 120524243
1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256786
3-(2-chlorophenyl)-1-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
CID 86901301
[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620567
3-[[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 122064778

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid (CID 119228298) is 3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)c1cn(C)nc1-c1ccccc1Cl)C(=O)O.
What is the InChIKey of 3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is OUUFGDURRJQVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-10(16(22)23)8-19(2)15(21)12-9-20(3)18-14(12)11-6-4-5-7-13(11)17/h4-7,9-10H,8H2,1-3H3,(H,22,23).
What are the key properties of 3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid?
3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 335.79 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119228298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).