1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid

C11H8ClFN2O2 — CID 114850252

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C11H8ClFN2O2/c12-8-2-1-7(9(13)5-8)6-15-4-3-10(14-15)11(16)17/h1-5H,6H2,(H,16,17)
InChIKeySWRZTYSXGYKFPN-UHFFFAOYSA-N
MW254.65 g/mol
LogP2.42
Rot. Bonds3

About 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid

1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 114850252) has the molecular formula C11H8ClFN2O2 and a molecular weight of 254.65 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID114850252
Molecular FormulaC11H8ClFN2O2
Molecular Weight254.65 g/mol
Exact Mass254.03
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2ccc(Cl)cc2F)n1
InChIInChI=1S/C11H8ClFN2O2/c12-8-2-1-7(9(13)5-8)6-15-4-3-10(14-15)11(16)17/h1-5H,6H2,(H,16,17)
InChIKeySWRZTYSXGYKFPN-UHFFFAOYSA-N
XLogP2.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid (CID 114850252) is 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(Cc2ccc(Cl)cc2F)n1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is SWRZTYSXGYKFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2/c12-8-2-1-7(9(13)5-8)6-15-4-3-10(14-15)11(16)17/h1-5H,6H2,(H,16,17).
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid?
1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 254.65 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 114850252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).