4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid

C21H16ClF4N3O3 — CID 147128874

IUPAC4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid
SMILESCn1nc(Cc2ccc(Cl)cc2)c(C(=O)NCc2ccc(C(=O)O)cc2F)c1C(F)(F)F
InChIInChI=1S/C21H16ClF4N3O3/c1-29-18(21(24,25)26)17(16(28-29)8-11-2-6-14(22)7-3-11)19(30)27-10-13-5-4-12(20(31)32)9-15(13)23/h2-7,9H,8,10H2,1H3,(H,27,30)(H,31,32)
InChIKeyBPUZJUQBXJJXEF-UHFFFAOYSA-N
MW469.82 g/mol
LogP4.45
Rot. Bonds6

About 4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid

4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid (PubChem CID 147128874) has the molecular formula C21H16ClF4N3O3 and a molecular weight of 469.82 g/mol. Its IUPAC name is 4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid
PubChem CID147128874
Molecular FormulaC21H16ClF4N3O3
Molecular Weight469.82 g/mol
Exact Mass469.08
IUPAC Name4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid
SMILESCn1nc(Cc2ccc(Cl)cc2)c(C(=O)NCc2ccc(C(=O)O)cc2F)c1C(F)(F)F
InChIInChI=1S/C21H16ClF4N3O3/c1-29-18(21(24,25)26)17(16(28-29)8-11-2-6-14(22)7-3-11)19(30)27-10-13-5-4-12(20(31)32)9-15(13)23/h2-7,9H,8,10H2,1H3,(H,27,30)(H,31,32)
InChIKeyBPUZJUQBXJJXEF-UHFFFAOYSA-N
XLogP4.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.82
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[3-[(3,4-dichlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-3-methylbenzoic acid
CID 147464196
4-[[[2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetyl]amino]methyl]-3-fluorobenzoic acid
CID 138032529
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 166226019
N-[(4-carbamothioyl-2-fluorophenyl)methyl]-4-chlorobenzamide
CID 63359465
4-amino-N-[(4-chlorophenyl)methyl]-3-fluorobenzamide
CID 55102826
N-[(4-chlorophenyl)methyl]-3,5-difluoro-4-(methylamino)benzamide
CID 63183628
4-[(1S)-1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 149120573
4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid
CID 116927200
4-(chloromethyl)-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62228707
3-[(2,4-difluorophenyl)methylcarbamoyl]benzoic acid
CID 62229810
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
4-chloro-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267852

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid (CID 147128874) is 4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid is Cn1nc(Cc2ccc(Cl)cc2)c(C(=O)NCc2ccc(C(=O)O)cc2F)c1C(F)(F)F.
What is the InChIKey of 4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid?
The InChIKey is BPUZJUQBXJJXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O3/c1-29-18(21(24,25)26)17(16(28-29)8-11-2-6-14(22)7-3-11)19(30)27-10-13-5-4-12(20(31)32)9-15(13)23/h2-7,9H,8,10H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid?
4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid has a molecular weight of 469.82 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(4-chlorophenyl)methyl]-1-methyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 147128874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).