1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C17H16ClN5O3 — CID 19506189

IUPAC1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCC(C(=O)Nc1cccc(Cn2cc(Cl)cn2)c1)n1ccc(C(=O)O)n1
InChIInChI=1S/C17H16ClN5O3/c1-11(23-6-5-15(21-23)17(25)26)16(24)20-14-4-2-3-12(7-14)9-22-10-13(18)8-19-22/h2-8,10-11H,9H2,1H3,(H,20,24)(H,25,26)
InChIKeyNQTLQSQLUHJENJ-UHFFFAOYSA-N
MW373.80 g/mol
LogP2.68
Rot. Bonds6

About 1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19506189) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19506189
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCC(C(=O)Nc1cccc(Cn2cc(Cl)cn2)c1)n1ccc(C(=O)O)n1
InChIInChI=1S/C17H16ClN5O3/c1-11(23-6-5-15(21-23)17(25)26)16(24)20-14-4-2-3-12(7-14)9-22-10-13(18)8-19-22/h2-8,10-11H,9H2,1H3,(H,20,24)(H,25,26)
InChIKeyNQTLQSQLUHJENJ-UHFFFAOYSA-N
XLogP2.68
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[4-[(4-chloropyrazol-1-yl)methyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504401
1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504555
1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506267
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-methylpropanamide
CID 19564336
4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 51699136
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474875
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)propanamide
CID 19534489
4-chloro-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethylpyrazole-3-carboxamide
CID 19263371
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472126
2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489694
1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504430
1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506246

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19506189) is 1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is CC(C(=O)Nc1cccc(Cn2cc(Cl)cn2)c1)n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is NQTLQSQLUHJENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c1-11(23-6-5-15(21-23)17(25)26)16(24)20-14-4-2-3-12(7-14)9-22-10-13(18)8-19-22/h2-8,10-11H,9H2,1H3,(H,20,24)(H,25,26).
What are the key properties of 1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 373.80 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19506189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).