2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

C16H12F3N5O — CID 146513813

IUPAC2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(C#N)cn1
InChIInChI=1S/C16H12F3N5O/c1-15(2,24-9-10(6-20)8-22-24)14(25)23-12-4-3-11(7-21)13(5-12)16(17,18)19/h3-5,8-9H,1-2H3,(H,23,25)
InChIKeyNMBSAXLQWAPHOD-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.02
Rot. Bonds3

About 2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (PubChem CID 146513813) has the molecular formula C16H12F3N5O and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
PubChem CID146513813
Molecular FormulaC16H12F3N5O
Molecular Weight347.30 g/mol
Exact Mass347.10
IUPAC Name2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(C#N)cn1
InChIInChI=1S/C16H12F3N5O/c1-15(2,24-9-10(6-20)8-22-24)14(25)23-12-4-3-11(7-21)13(5-12)16(17,18)19/h3-5,8-9H,1-2H3,(H,23,25)
InChIKeyNMBSAXLQWAPHOD-UHFFFAOYSA-N
XLogP3.02
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The IUPAC name of 2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (CID 146513813) is 2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(C#N)cn1.
What is the InChIKey of 2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The InChIKey is NMBSAXLQWAPHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O/c1-15(2,24-9-10(6-20)8-22-24)14(25)23-12-4-3-11(7-21)13(5-12)16(17,18)19/h3-5,8-9H,1-2H3,(H,23,25).
What are the key properties of 2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide has a molecular weight of 347.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanopyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 146513813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).