4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid

C14H13ClFN3O3 — CID 39853514

IUPAC4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1nn(Cc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C14H13ClFN3O3/c15-11-8-19(7-9-1-3-10(16)4-2-9)18-14(11)17-12(20)5-6-13(21)22/h1-4,8H,5-7H2,(H,21,22)(H,17,18,20)
InChIKeyJEAYOIHVRFNEJE-UHFFFAOYSA-N
MW325.73 g/mol
LogP2.53
Rot. Bonds6

About 4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid

4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid (PubChem CID 39853514) has the molecular formula C14H13ClFN3O3 and a molecular weight of 325.73 g/mol. Its IUPAC name is 4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid
PubChem CID39853514
Molecular FormulaC14H13ClFN3O3
Molecular Weight325.73 g/mol
Exact Mass325.06
IUPAC Name4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1nn(Cc2ccc(F)cc2)cc1Cl
InChIInChI=1S/C14H13ClFN3O3/c15-11-8-19(7-9-1-3-10(16)4-2-9)18-14(11)17-12(20)5-6-13(21)22/h1-4,8H,5-7H2,(H,21,22)(H,17,18,20)
InChIKeyJEAYOIHVRFNEJE-UHFFFAOYSA-N
XLogP2.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19409129
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
CID 19409059
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-cyanobenzamide
CID 39853512
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474417
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethylbenzamide
CID 19409217
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19409145
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477710
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethoxybenzamide
CID 19409221
N-(1-benzyl-4-chloropyrazol-3-yl)-2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfanylacetamide
CID 17021728
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19526311
1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19407497
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide
CID 19570526

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid (CID 39853514) is 4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1nn(Cc2ccc(F)cc2)cc1Cl.
What is the InChIKey of 4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is JEAYOIHVRFNEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O3/c15-11-8-19(7-9-1-3-10(16)4-2-9)18-14(11)17-12(20)5-6-13(21)22/h1-4,8H,5-7H2,(H,21,22)(H,17,18,20).
What are the key properties of 4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid?
4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 325.73 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39853514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).