4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid

C14H14ClN3O3 — CID 51699136

IUPAC4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C14H14ClN3O3/c15-11-7-16-18(9-11)8-10-2-1-3-12(6-10)17-13(19)4-5-14(20)21/h1-3,6-7,9H,4-5,8H2,(H,17,19)(H,20,21)
InChIKeyRFFYVEBTMIADIH-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.39
Rot. Bonds6

About 4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid

4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid (PubChem CID 51699136) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
PubChem CID51699136
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C14H14ClN3O3/c15-11-7-16-18(9-11)8-10-2-1-3-12(6-10)17-13(19)4-5-14(20)21/h1-3,6-7,9H,4-5,8H2,(H,17,19)(H,20,21)
InChIKeyRFFYVEBTMIADIH-UHFFFAOYSA-N
XLogP2.39
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide
CID 19565652
N-(1-benzylpyrazol-4-yl)-2-(4-chloropyrazol-1-yl)acetamide
CID 19397538
4-chloro-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethylpyrazole-3-carboxamide
CID 19263371
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474875
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-iodo-1H-pyrazole-5-carboxamide
CID 19479897
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506848
1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506189
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281327
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529960
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472126
N-(1-benzylpyrazol-4-yl)-3-(4-chlorophenyl)propanamide
CID 35531704
4-[3-(aminomethyl)anilino]-4-oxobutanoic acid
CID 110481799

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid (CID 51699136) is 4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(Cn2cc(Cl)cn2)c1.
What is the InChIKey of 4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid?
The InChIKey is RFFYVEBTMIADIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c15-11-7-16-18(9-11)8-10-2-1-3-12(6-10)17-13(19)4-5-14(20)21/h1-3,6-7,9H,4-5,8H2,(H,17,19)(H,20,21).
What are the key properties of 4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid?
4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid has a molecular weight of 307.74 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 51699136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).