3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid

C17H12F3N5O3 — CID 2812016

IUPAC3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C17H12F3N5O3/c1-25-14(23-15(26)11-12(16(27)28)22-8-7-21-11)10(9-5-3-2-4-6-9)13(24-25)17(18,19)20/h2-8H,1H3,(H,23,26)(H,27,28)
InChIKeyXLXVCLQLONNVRO-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.85
Rot. Bonds4

About 3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid

3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 2812016) has the molecular formula C17H12F3N5O3 and a molecular weight of 391.31 g/mol. Its IUPAC name is 3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID2812016
Molecular FormulaC17H12F3N5O3
Molecular Weight391.31 g/mol
Exact Mass391.09
IUPAC Name3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1nccnc1C(=O)O
InChIInChI=1S/C17H12F3N5O3/c1-25-14(23-15(26)11-12(16(27)28)22-8-7-21-11)10(9-5-3-2-4-6-9)13(24-25)17(18,19)20/h2-8H,1H3,(H,23,26)(H,27,28)
InChIKeyXLXVCLQLONNVRO-UHFFFAOYSA-N
XLogP2.85
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid (CID 2812016) is 3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid is Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1nccnc1C(=O)O.
What is the InChIKey of 3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is XLXVCLQLONNVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O3/c1-25-14(23-15(26)11-12(16(27)28)22-8-7-21-11)10(9-5-3-2-4-6-9)13(24-25)17(18,19)20/h2-8H,1H3,(H,23,26)(H,27,28).
What are the key properties of 3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid?
3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 391.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-methyl-4-phenyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 2812016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).