5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid

C24H19FN2O2 — CID 71460740

IUPAC5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Cc2ccccc2)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H19FN2O2/c25-20-11-9-18(10-12-20)19-8-4-7-17(13-19)14-21-22(26-27-23(21)24(28)29)15-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,26,27)(H,28,29)
InChIKeyDWHXTVSHVYLNKE-UHFFFAOYSA-N
MW386.43 g/mol
LogP5.10
Rot. Bonds6

About 5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid

5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid (PubChem CID 71460740) has the molecular formula C24H19FN2O2 and a molecular weight of 386.43 g/mol. Its IUPAC name is 5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
PubChem CID71460740
Molecular FormulaC24H19FN2O2
Molecular Weight386.43 g/mol
Exact Mass386.14
IUPAC Name5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(Cc2ccccc2)c1Cc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H19FN2O2/c25-20-11-9-18(10-12-20)19-8-4-7-17(13-19)14-21-22(26-27-23(21)24(28)29)15-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,26,27)(H,28,29)
InChIKeyDWHXTVSHVYLNKE-UHFFFAOYSA-N
XLogP5.10
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid (CID 71460740) is 5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1n[nH]c(Cc2ccccc2)c1Cc1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of 5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is DWHXTVSHVYLNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O2/c25-20-11-9-18(10-12-20)19-8-4-7-17(13-19)14-21-22(26-27-23(21)24(28)29)15-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,26,27)(H,28,29).
What are the key properties of 5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid?
5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-[[3-(4-fluorophenyl)phenyl]methyl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 71460740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).