5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid

C15H16F3N3O3S — CID 122110354

IUPAC5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C15H16F3N3O3S/c1-8-11(9(2)21(20-8)7-15(16,17)18)5-13(22)19-6-10-3-4-12(25-10)14(23)24/h3-4H,5-7H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyZJSFXRQEAFHSCM-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.68
Rot. Bonds6

About 5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110354) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is 5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110354
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Name5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C15H16F3N3O3S/c1-8-11(9(2)21(20-8)7-15(16,17)18)5-13(22)19-6-10-3-4-12(25-10)14(23)24/h3-4H,5-7H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyZJSFXRQEAFHSCM-UHFFFAOYSA-N
XLogP2.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-[2-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 22288386
5-[1-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 22288387
5-[1-Propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 22288402
5-[2-Propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 22288410
5-[1-(2-Phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 58657302
5-[[5-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]amino]pentanoic acid
CID 58955896
3-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid
CID 67557176
5-[1-benzyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxylic acid;N-methylmethanamine
CID 122698830
5-[1-Propyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 153916139
5-[1-(1-Phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 159085937
5-[1-(2-Phenylethenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
CID 174477363
Methyl 5-methyl-2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
CID 19563586

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid (CID 122110354) is 5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is ZJSFXRQEAFHSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c1-8-11(9(2)21(20-8)7-15(16,17)18)5-13(22)19-6-10-3-4-12(25-10)14(23)24/h3-4H,5-7H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 375.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).