3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid

C11H8F2N2O3 — CID 90376377

IUPAC3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cn[nH]c2)c(OC(F)F)c1
InChIInChI=1S/C11H8F2N2O3/c12-11(13)18-9-3-6(10(16)17)1-2-8(9)7-4-14-15-5-7/h1-5,11H,(H,14,15)(H,16,17)
InChIKeyKULBBOOLBGZMOE-UHFFFAOYSA-N
MW254.19 g/mol
LogP2.38
Rot. Bonds4

About 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid

3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid (PubChem CID 90376377) has the molecular formula C11H8F2N2O3 and a molecular weight of 254.19 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid
PubChem CID90376377
Molecular FormulaC11H8F2N2O3
Molecular Weight254.19 g/mol
Exact Mass254.05
IUPAC Name3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cn[nH]c2)c(OC(F)F)c1
InChIInChI=1S/C11H8F2N2O3/c12-11(13)18-9-3-6(10(16)17)1-2-8(9)7-4-14-15-5-7/h1-5,11H,(H,14,15)(H,16,17)
InChIKeyKULBBOOLBGZMOE-UHFFFAOYSA-N
XLogP2.38
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid (CID 90376377) is 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid is O=C(O)c1ccc(-c2cn[nH]c2)c(OC(F)F)c1.
What is the InChIKey of 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid?
The InChIKey is KULBBOOLBGZMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O3/c12-11(13)18-9-3-6(10(16)17)1-2-8(9)7-4-14-15-5-7/h1-5,11H,(H,14,15)(H,16,17).
What are the key properties of 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid?
3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid has a molecular weight of 254.19 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 90376377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).