1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C14H18ClN5O3 — CID 19624364

IUPAC1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCc1nn(CCCNC(=O)C(C)n2ccc(C(=O)O)n2)cc1Cl
InChIInChI=1S/C14H18ClN5O3/c1-9-11(15)8-19(17-9)6-3-5-16-13(21)10(2)20-7-4-12(18-20)14(22)23/h4,7-8,10H,3,5-6H2,1-2H3,(H,16,21)(H,22,23)
InChIKeyHZLJQWJIUZEVJE-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.51
Rot. Bonds7

About 1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19624364) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is 1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19624364
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCc1nn(CCCNC(=O)C(C)n2ccc(C(=O)O)n2)cc1Cl
InChIInChI=1S/C14H18ClN5O3/c1-9-11(15)8-19(17-9)6-3-5-16-13(21)10(2)20-7-4-12(18-20)14(22)23/h4,7-8,10H,3,5-6H2,1-2H3,(H,16,21)(H,22,23)
InChIKeyHZLJQWJIUZEVJE-UHFFFAOYSA-N
XLogP1.51
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-[3-(4-chloro-3-methylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19487678
1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19624339
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271206
2-(4-bromopyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]butanamide
CID 19551425
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-2,4-dimethylbenzamide
CID 19325839
2-[3-(3-pyrazol-1-ylpropylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19504324
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539616
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 19559737
3-(4-chloro-3-methylpyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]propanamide
CID 19544146
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565980
1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504430
2-(4-chloro-3-methylpyrazol-1-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 19534153

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19624364) is 1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is Cc1nn(CCCNC(=O)C(C)n2ccc(C(=O)O)n2)cc1Cl.
What is the InChIKey of 1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is HZLJQWJIUZEVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O3/c1-9-11(15)8-19(17-9)6-3-5-16-13(21)10(2)20-7-4-12(18-20)14(22)23/h4,7-8,10H,3,5-6H2,1-2H3,(H,16,21)(H,22,23).
What are the key properties of 1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 339.78 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(4-chloro-3-methylpyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19624364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).