4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid

C16H16F3N3O3 — CID 166297218

IUPAC4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cnn1CC(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-9(11-3-5-12(6-4-11)15(24)25)21-14(23)13-7-20-22(10(13)2)8-16(17,18)19/h3-7,9H,8H2,1-2H3,(H,21,23)(H,24,25)/t9-/m0/s1
InChIKeyYRKPRBLROWMSSC-VIFPVBQESA-N
MW355.32 g/mol
LogP2.94
Rot. Bonds5

About 4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 166297218) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID166297218
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCc1c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cnn1CC(F)(F)F
InChIInChI=1S/C16H16F3N3O3/c1-9(11-3-5-12(6-4-11)15(24)25)21-14(23)13-7-20-22(10(13)2)8-16(17,18)19/h3-7,9H,8H2,1-2H3,(H,21,23)(H,24,25)/t9-/m0/s1
InChIKeyYRKPRBLROWMSSC-VIFPVBQESA-N
XLogP2.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 58125332
4-[(1R)-1-[(5-fluoro-1H-pyrazole-4-carbonyl)amino]ethyl]benzoic acid
CID 166373079
N-[1-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-8-carboxamide
CID 87300784
1-(2,2,2-trifluoroethyl)indazole-6-carboxylic acid
CID 91811858
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772577
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-[1,3]dioxolo[4,5-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176772991
5-methyl-N-[2-(pyridin-3-ylamino)ethyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 67959049
4-[(1S)-1-[[1-[(6-fluoronaphthalen-2-yl)methyl]-5-phenylindazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772170
4-[(1S)-1-[[6-[(4-chlorophenyl)methyl]-2-methylpyrazolo[3,4-e]indazole-5-carbonyl]amino]ethyl]benzoic acid
CID 176771143
4-[(1S)-1-[[1,5-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]amino]ethyl]benzoic acid
CID 149120573
1-ethyl-5-methyl-N-[1-(4-methylphenyl)propyl]pyrazole-4-carboxamide
CID 19280747
2-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-phenylacetic acid
CID 120518043

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 166297218) is 4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid is Cc1c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cnn1CC(F)(F)F.
What is the InChIKey of 4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is YRKPRBLROWMSSC-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-9(11-3-5-12(6-4-11)15(24)25)21-14(23)13-7-20-22(10(13)2)8-16(17,18)19/h3-7,9H,8H2,1-2H3,(H,21,23)(H,24,25)/t9-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 355.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 166297218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).