1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid

C14H14ClN3O3 — CID 19470648

IUPAC1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(NC(=O)CCn2ccc(C(=O)O)n2)cc1Cl
InChIInChI=1S/C14H14ClN3O3/c1-9-2-3-10(8-11(9)15)16-13(19)5-7-18-6-4-12(17-18)14(20)21/h2-4,6,8H,5,7H2,1H3,(H,16,19)(H,20,21)
InChIKeyRBDCSHIRBMYSNO-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.57
Rot. Bonds5

About 1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470648) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470648
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(NC(=O)CCn2ccc(C(=O)O)n2)cc1Cl
InChIInChI=1S/C14H14ClN3O3/c1-9-2-3-10(8-11(9)15)16-13(19)5-7-18-6-4-12(17-18)14(20)21/h2-4,6,8H,5,7H2,1H3,(H,16,19)(H,20,21)
InChIKeyRBDCSHIRBMYSNO-UHFFFAOYSA-N
XLogP2.57
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-1-propylpyrazole-3-carboxamide
CID 35534416
1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid
CID 19470585
2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500163
N-(3-chloro-4-fluorophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 46339411
1-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470831
1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470518
3-[3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506486
1-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470701
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
N-(3-chloro-4-methylphenyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 86979400
N-[3-chloro-4-[(2-methoxyacetyl)amino]phenyl]-3-(3-methylpyrazol-1-yl)propanamide
CID 131932476
1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470745

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470648) is 1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid is Cc1ccc(NC(=O)CCn2ccc(C(=O)O)n2)cc1Cl.
What is the InChIKey of 1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is RBDCSHIRBMYSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-9-2-3-10(8-11(9)15)16-13(19)5-7-18-6-4-12(17-18)14(20)21/h2-4,6,8H,5,7H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 307.74 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).