1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

C14H12ClFN2O2 — CID 22267607

IUPAC1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(Cl)cc2CF)c1C1CC1
InChIInChI=1S/C14H12ClFN2O2/c15-10-3-4-12(9(5-10)6-16)18-13(8-1-2-8)11(7-17-18)14(19)20/h3-5,7-8H,1-2,6H2,(H,19,20)
InChIKeyQXIRNKYKQUCVAN-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.57
Rot. Bonds4

About 1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (PubChem CID 22267607) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
PubChem CID22267607
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccc(Cl)cc2CF)c1C1CC1
InChIInChI=1S/C14H12ClFN2O2/c15-10-3-4-12(9(5-10)6-16)18-13(8-1-2-8)11(7-17-18)14(19)20/h3-5,7-8H,1-2,6H2,(H,19,20)
InChIKeyQXIRNKYKQUCVAN-UHFFFAOYSA-N
XLogP3.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.57
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-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (CID 22267607) is 1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccc(Cl)cc2CF)c1C1CC1.
What is the InChIKey of 1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The InChIKey is QXIRNKYKQUCVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c15-10-3-4-12(9(5-10)6-16)18-13(8-1-2-8)11(7-17-18)14(19)20/h3-5,7-8H,1-2,6H2,(H,19,20).
What are the key properties of 1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid has a molecular weight of 294.71 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(fluoromethyl)phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is sourced from PubChem (CID 22267607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).