1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid

C12H10F2N2O2 — CID 62891783

IUPAC1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccccc2)c1C(F)F
InChIInChI=1S/C12H10F2N2O2/c13-11(14)10-9(12(17)18)6-15-16(10)7-8-4-2-1-3-5-8/h1-6,11H,7H2,(H,17,18)
InChIKeyWJDJGZJSAHIORX-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.57
Rot. Bonds4

About 1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid

1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 62891783) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid
PubChem CID62891783
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2ccccc2)c1C(F)F
InChIInChI=1S/C12H10F2N2O2/c13-11(14)10-9(12(17)18)6-15-16(10)7-8-4-2-1-3-5-8/h1-6,11H,7H2,(H,17,18)
InChIKeyWJDJGZJSAHIORX-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid (CID 62891783) is 1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2ccccc2)c1C(F)F.
What is the InChIKey of 1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is WJDJGZJSAHIORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c13-11(14)10-9(12(17)18)6-15-16(10)7-8-4-2-1-3-5-8/h1-6,11H,7H2,(H,17,18).
What are the key properties of 1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid?
1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(difluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 62891783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).