3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid

C16H10F2N2O2 — CID 141357516

IUPAC3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(-c3c(F)cccc3F)[nH]n2)c1
InChIInChI=1S/C16H10F2N2O2/c17-11-5-2-6-12(18)15(11)14-8-13(19-20-14)9-3-1-4-10(7-9)16(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeyHCFMUBSDDPQHNT-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.72
Rot. Bonds3

About 3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid

3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid (PubChem CID 141357516) has the molecular formula C16H10F2N2O2 and a molecular weight of 300.26 g/mol. Its IUPAC name is 3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid
PubChem CID141357516
Molecular FormulaC16H10F2N2O2
Molecular Weight300.26 g/mol
Exact Mass300.07
IUPAC Name3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(-c3c(F)cccc3F)[nH]n2)c1
InChIInChI=1S/C16H10F2N2O2/c17-11-5-2-6-12(18)15(11)14-8-13(19-20-14)9-3-1-4-10(7-9)16(21)22/h1-8H,(H,19,20)(H,21,22)
InChIKeyHCFMUBSDDPQHNT-UHFFFAOYSA-N
XLogP3.72
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-(2,5-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357515
3-[3-(5-phenyl-1H-pyrazol-3-yl)phenyl]benzoic acid
CID 118577360
3-[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]benzoic acid
CID 141357507
3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357492
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
3-(2,6-difluoro-3-methylphenyl)benzoic acid
CID 82822076
3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid
CID 141357520
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
CID 141357487
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzonitrile
CID 135133126
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(2,6-difluorophenyl)-5-methoxybenzoic acid
CID 53225965
3-[1-(2-fluorophenyl)pyrazol-3-yl]benzoic acid
CID 11558235

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid (CID 141357516) is 3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2cc(-c3c(F)cccc3F)[nH]n2)c1.
What is the InChIKey of 3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid?
The InChIKey is HCFMUBSDDPQHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F2N2O2/c17-11-5-2-6-12(18)15(11)14-8-13(19-20-14)9-3-1-4-10(7-9)16(21)22/h1-8H,(H,19,20)(H,21,22).
What are the key properties of 3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid?
3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid has a molecular weight of 300.26 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 141357516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).