3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid

C17H12F2N2O3 — CID 58156643

IUPAC3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnn(-c3ccc(OC(F)F)cc3)c2)c1
InChIInChI=1S/C17H12F2N2O3/c18-17(19)24-15-6-4-14(5-7-15)21-10-13(9-20-21)11-2-1-3-12(8-11)16(22)23/h1-10,17H,(H,22,23)
InChIKeySVNRXZNILJHUKU-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.84
Rot. Bonds5

About 3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid

3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid (PubChem CID 58156643) has the molecular formula C17H12F2N2O3 and a molecular weight of 330.29 g/mol. Its IUPAC name is 3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid
PubChem CID58156643
Molecular FormulaC17H12F2N2O3
Molecular Weight330.29 g/mol
Exact Mass330.08
IUPAC Name3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnn(-c3ccc(OC(F)F)cc3)c2)c1
InChIInChI=1S/C17H12F2N2O3/c18-17(19)24-15-6-4-14(5-7-15)21-10-13(9-20-21)11-2-1-3-12(8-11)16(22)23/h1-10,17H,(H,22,23)
InChIKeySVNRXZNILJHUKU-UHFFFAOYSA-N
XLogP3.84
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid (CID 58156643) is 3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2cnn(-c3ccc(OC(F)F)cc3)c2)c1.
What is the InChIKey of 3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid?
The InChIKey is SVNRXZNILJHUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O3/c18-17(19)24-15-6-4-14(5-7-15)21-10-13(9-20-21)11-2-1-3-12(8-11)16(22)23/h1-10,17H,(H,22,23).
What are the key properties of 3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid?
3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid has a molecular weight of 330.29 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 58156643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).