3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile

C17H7F6N5O2 — CID 170785950

IUPAC3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]n(-c2ccnc(C(F)(F)F)c2)c(=O)c1C(=O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C17H7F6N5O2/c18-16(19,20)11-5-8(1-3-25-11)14(29)13-10(7-24)27-28(15(13)30)9-2-4-26-12(6-9)17(21,22)23/h1-6,27H
InChIKeyQBAHLHRTBAFWAO-UHFFFAOYSA-N
MW427.26 g/mol
LogP3.10
Rot. Bonds3

About 3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile

3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile (PubChem CID 170785950) has the molecular formula C17H7F6N5O2 and a molecular weight of 427.26 g/mol. Its IUPAC name is 3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile
PubChem CID170785950
Molecular FormulaC17H7F6N5O2
Molecular Weight427.26 g/mol
Exact Mass427.05
IUPAC Name3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]n(-c2ccnc(C(F)(F)F)c2)c(=O)c1C(=O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C17H7F6N5O2/c18-16(19,20)11-5-8(1-3-25-11)14(29)13-10(7-24)27-28(15(13)30)9-2-4-26-12(6-9)17(21,22)23/h1-6,27H
InChIKeyQBAHLHRTBAFWAO-UHFFFAOYSA-N
XLogP3.10
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile 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-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile?
The IUPAC name of 3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile (CID 170785950) is 3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile is N#Cc1[nH]n(-c2ccnc(C(F)(F)F)c2)c(=O)c1C(=O)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile?
The InChIKey is QBAHLHRTBAFWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F6N5O2/c18-16(19,20)11-5-8(1-3-25-11)14(29)13-10(7-24)27-28(15(13)30)9-2-4-26-12(6-9)17(21,22)23/h1-6,27H.
What are the key properties of 3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile?
3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile has a molecular weight of 427.26 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 170785950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).