2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid

C16H18ClN3O3 — CID 119199529

IUPAC2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cnn(-c2cccc(Cl)c2)c1C)C(=O)O
InChIInChI=1S/C16H18ClN3O3/c1-4-16(3,15(22)23)19-14(21)13-9-18-20(10(13)2)12-7-5-6-11(17)8-12/h5-9H,4H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyQMVUDINFBYKFOP-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.82
Rot. Bonds5

About 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid

2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 119199529) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid
PubChem CID119199529
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cnn(-c2cccc(Cl)c2)c1C)C(=O)O
InChIInChI=1S/C16H18ClN3O3/c1-4-16(3,15(22)23)19-14(21)13-9-18-20(10(13)2)12-7-5-6-11(17)8-12/h5-9H,4H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyQMVUDINFBYKFOP-UHFFFAOYSA-N
XLogP2.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119204342
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid
CID 119223906
N-(1-amino-2,4-dimethylpentan-2-yl)-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119598750
1-(3-chlorophenyl)-N-(2-hydroxypropyl)-5-methylpyrazole-4-carboxamide
CID 78855753
5-methyl-N-(2-methylbutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 46554811
1-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]-2-ethylbutan-1-one
CID 134561020
N-(3-amino-2-methylpropyl)-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 119997822
1-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylurea
CID 86835858
1-(3-chlorophenyl)-N-(2,5-dimethylpyrazol-3-yl)-5-methylpyrazole-4-carboxamide
CID 46412300
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917
1-(3-chlorophenyl)-N-(3-cyano-5-ethylthiophen-2-yl)-5-methylpyrazole-4-carboxamide
CID 55906603
N-[2-(aminomethyl)cyclopentyl]-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 119602696

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid (CID 119199529) is 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cnn(-c2cccc(Cl)c2)c1C)C(=O)O.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is QMVUDINFBYKFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-4-16(3,15(22)23)19-14(21)13-9-18-20(10(13)2)12-7-5-6-11(17)8-12/h5-9H,4H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid?
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 335.79 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 119199529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).