2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C14H14ClN3O3 — CID 19487885

IUPAC2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCc1ccc(Cl)cc1NC(=O)C(C)n1nccc1C(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-8-3-4-10(15)7-11(8)17-13(19)9(2)18-12(14(20)21)5-6-16-18/h3-7,9H,1-2H3,(H,17,19)(H,20,21)
InChIKeyZRLMKWHZNAFUIZ-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.74
Rot. Bonds4

About 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19487885) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19487885
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCc1ccc(Cl)cc1NC(=O)C(C)n1nccc1C(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-8-3-4-10(15)7-11(8)17-13(19)9(2)18-12(14(20)21)5-6-16-18/h3-7,9H,1-2H3,(H,17,19)(H,20,21)
InChIKeyZRLMKWHZNAFUIZ-UHFFFAOYSA-N
XLogP2.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506728
2-[1-(4-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19488055
N-(2,5-dimethylphenyl)-2-(5-methylpyrazol-1-yl)propanamide
CID 19537266
(2R)-2-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9249952
(2R)-2-(azocan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9460529
1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119908247
2-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 46681683
(2S)-2-bromo-N-(5-chloro-2-methylphenyl)propanamide
CID 94063637
(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257265
N-(5-chloro-2-methylphenyl)-2-methyl-3-(methylamino)propanamide
CID 79195653
2-[1-(ethylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489814
(2R)-N-(5-chloro-2-methylphenyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]propanamide
CID 9445035

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19487885) is 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is Cc1ccc(Cl)cc1NC(=O)C(C)n1nccc1C(=O)O.
What is the InChIKey of 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is ZRLMKWHZNAFUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-8-3-4-10(15)7-11(8)17-13(19)9(2)18-12(14(20)21)5-6-16-18/h3-7,9H,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 307.74 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19487885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).