3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid

C13H12F2N2O2 — CID 117419278

IUPAC3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(F)(F)Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIInChI=1S/C13H12F2N2O2/c1-13(14,15)7-8-2-4-9(5-3-8)10-6-11(12(18)19)17-16-10/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyAEVZPCSLLXDUME-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.97
Rot. Bonds4

About 3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 117419278) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID117419278
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(F)(F)Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIInChI=1S/C13H12F2N2O2/c1-13(14,15)7-8-2-4-9(5-3-8)10-6-11(12(18)19)17-16-10/h2-6H,7H2,1H3,(H,16,17)(H,18,19)
InChIKeyAEVZPCSLLXDUME-UHFFFAOYSA-N
XLogP2.97
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 117419278) is 3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid is CC(F)(F)Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1.
What is the InChIKey of 3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is AEVZPCSLLXDUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-13(14,15)7-8-2-4-9(5-3-8)10-6-11(12(18)19)17-16-10/h2-6H,7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117419278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).