1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid

C17H12F3N3O2 — CID 156852726

IUPAC1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc(Cc3cc(F)cc(C(F)F)c3)ccn2)n1
InChIInChI=1S/C17H12F3N3O2/c18-13-7-11(6-12(9-13)16(19)20)5-10-1-3-21-15(8-10)23-4-2-14(22-23)17(24)25/h1-4,6-9,16H,5H2,(H,24,25)
InChIKeyLZFHELPZLBWHOY-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.63
Rot. Bonds5

About 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid

1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid (PubChem CID 156852726) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
PubChem CID156852726
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cc(Cc3cc(F)cc(C(F)F)c3)ccn2)n1
InChIInChI=1S/C17H12F3N3O2/c18-13-7-11(6-12(9-13)16(19)20)5-10-1-3-21-15(8-10)23-4-2-14(22-23)17(24)25/h1-4,6-9,16H,5H2,(H,24,25)
InChIKeyLZFHELPZLBWHOY-UHFFFAOYSA-N
XLogP3.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid (CID 156852726) is 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2cc(Cc3cc(F)cc(C(F)F)c3)ccn2)n1.
What is the InChIKey of 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The InChIKey is LZFHELPZLBWHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-13-7-11(6-12(9-13)16(19)20)5-10-1-3-21-15(8-10)23-4-2-14(22-23)17(24)25/h1-4,6-9,16H,5H2,(H,24,25).
What are the key properties of 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid has a molecular weight of 347.30 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 156852726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).