4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid

C19H12F5N3O3 — CID 59547946

IUPAC4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c(C(F)(F)F)c1
InChIInChI=1S/C19H12F5N3O3/c20-13-2-1-3-14(21)16(13)17(28)25-15-6-7-27(26-15)9-11-5-4-10(18(29)30)8-12(11)19(22,23)24/h1-8H,9H2,(H,29,30)(H,25,26,28)
InChIKeyHHOGMXNSPMQGAA-UHFFFAOYSA-N
MW425.31 g/mol
LogP4.18
Rot. Bonds5

About 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid

4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 59547946) has the molecular formula C19H12F5N3O3 and a molecular weight of 425.31 g/mol. Its IUPAC name is 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
PubChem CID59547946
Molecular FormulaC19H12F5N3O3
Molecular Weight425.31 g/mol
Exact Mass425.08
IUPAC Name4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c(C(F)(F)F)c1
InChIInChI=1S/C19H12F5N3O3/c20-13-2-1-3-14(21)16(13)17(28)25-15-6-7-27(26-15)9-11-5-4-10(18(29)30)8-12(11)19(22,23)24/h1-8H,9H2,(H,29,30)(H,25,26,28)
InChIKeyHHOGMXNSPMQGAA-UHFFFAOYSA-N
XLogP4.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid (CID 59547946) is 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid is O=C(O)c1ccc(Cn2ccc(NC(=O)c3c(F)cccc3F)n2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is HHOGMXNSPMQGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N3O3/c20-13-2-1-3-14(21)16(13)17(28)25-15-6-7-27(26-15)9-11-5-4-10(18(29)30)8-12(11)19(22,23)24/h1-8H,9H2,(H,29,30)(H,25,26,28).
What are the key properties of 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid?
4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 425.31 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2,6-difluorobenzoyl)amino]pyrazol-1-yl]methyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 59547946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).