1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid

C16H9ClF2N2O2 — CID 58277418

IUPAC1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H9ClF2N2O2/c17-10-2-1-3-11(7-10)21-15(8-14(20-21)16(22)23)9-4-5-12(18)13(19)6-9/h1-8H,(H,22,23)
InChIKeySNJGHDVSEVVBGJ-UHFFFAOYSA-N
MW334.71 g/mol
LogP4.17
Rot. Bonds3

About 1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid

1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid (PubChem CID 58277418) has the molecular formula C16H9ClF2N2O2 and a molecular weight of 334.71 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid
PubChem CID58277418
Molecular FormulaC16H9ClF2N2O2
Molecular Weight334.71 g/mol
Exact Mass334.03
IUPAC Name1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(F)c(F)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C16H9ClF2N2O2/c17-10-2-1-3-11(7-10)21-15(8-14(20-21)16(22)23)9-4-5-12(18)13(19)6-9/h1-8H,(H,22,23)
InChIKeySNJGHDVSEVVBGJ-UHFFFAOYSA-N
XLogP4.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.71
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid (CID 58277418) is 1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(F)c(F)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is SNJGHDVSEVVBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF2N2O2/c17-10-2-1-3-11(7-10)21-15(8-14(20-21)16(22)23)9-4-5-12(18)13(19)6-9/h1-8H,(H,22,23).
What are the key properties of 1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid?
1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 334.71 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-(3,4-difluorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 58277418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).