1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid

C12H9ClFN3O3 — CID 19502522

IUPAC1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9ClFN3O3/c13-9-3-8(1-2-10(9)14)16-11(18)6-17-5-7(4-15-17)12(19)20/h1-5H,6H2,(H,16,18)(H,19,20)
InChIKeySNHRRGKUSJGDTC-UHFFFAOYSA-N
MW297.67 g/mol
LogP2.01
Rot. Bonds4

About 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502522) has the molecular formula C12H9ClFN3O3 and a molecular weight of 297.67 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502522
Molecular FormulaC12H9ClFN3O3
Molecular Weight297.67 g/mol
Exact Mass297.03
IUPAC Name1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H9ClFN3O3/c13-9-3-8(1-2-10(9)14)16-11(18)6-17-5-7(4-15-17)12(19)20/h1-5H,6H2,(H,16,18)(H,19,20)
InChIKeySNHRRGKUSJGDTC-UHFFFAOYSA-N
XLogP2.01
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.67
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482906
1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502529
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364
2-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500506
1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide
CID 64780082
1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502809
N-(3,4-dichlorophenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526409
1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483030
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 8904218
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907508
1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482990

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502522) is 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)cn1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is SNHRRGKUSJGDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O3/c13-9-3-8(1-2-10(9)14)16-11(18)6-17-5-7(4-15-17)12(19)20/h1-5H,6H2,(H,16,18)(H,19,20).
What are the key properties of 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 297.67 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).