1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid

C16H16F3N3O3S — CID 123846944

IUPAC1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid
SMILESCn1nc(-c2ccc(C(=O)N3CCCC(C(=O)O)C3)s2)cc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3S/c1-21-13(16(17,18)19)7-10(20-21)11-4-5-12(26-11)14(23)22-6-2-3-9(8-22)15(24)25/h4-5,7,9H,2-3,6,8H2,1H3,(H,24,25)
InChIKeyGGGVSGHZNFLGFQ-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.10
Rot. Bonds3

About 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid

1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid (PubChem CID 123846944) has the molecular formula C16H16F3N3O3S and a molecular weight of 387.38 g/mol. Its IUPAC name is 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid
PubChem CID123846944
Molecular FormulaC16H16F3N3O3S
Molecular Weight387.38 g/mol
Exact Mass387.09
IUPAC Name1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid
SMILESCn1nc(-c2ccc(C(=O)N3CCCC(C(=O)O)C3)s2)cc1C(F)(F)F
InChIInChI=1S/C16H16F3N3O3S/c1-21-13(16(17,18)19)7-10(20-21)11-4-5-12(26-11)14(23)22-6-2-3-9(8-22)15(24)25/h4-5,7,9H,2-3,6,8H2,1H3,(H,24,25)
InChIKeyGGGVSGHZNFLGFQ-UHFFFAOYSA-N
XLogP3.10
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid (CID 123846944) is 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid is Cn1nc(-c2ccc(C(=O)N3CCCC(C(=O)O)C3)s2)cc1C(F)(F)F.
What is the InChIKey of 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is GGGVSGHZNFLGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3S/c1-21-13(16(17,18)19)7-10(20-21)11-4-5-12(26-11)14(23)22-6-2-3-9(8-22)15(24)25/h4-5,7,9H,2-3,6,8H2,1H3,(H,24,25).
What are the key properties of 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid?
1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 387.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 123846944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).