N-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide

C9H9F3N4O — CID 79504314

IUPACN-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide
SMILESCn1ncc(C#N)c1NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H9F3N4O/c1-16-8(6(4-13)5-14-16)15-7(17)2-3-9(10,11)12/h5H,2-3H2,1H3,(H,15,17)
InChIKeyIRPVBZPRQVSGNR-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.57
Rot. Bonds3

About N-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide

N-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide (PubChem CID 79504314) has the molecular formula C9H9F3N4O and a molecular weight of 246.19 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide
PubChem CID79504314
Molecular FormulaC9H9F3N4O
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC NameN-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide
SMILESCn1ncc(C#N)c1NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H9F3N4O/c1-16-8(6(4-13)5-14-16)15-7(17)2-3-9(10,11)12/h5H,2-3H2,1H3,(H,15,17)
InChIKeyIRPVBZPRQVSGNR-UHFFFAOYSA-N
XLogP1.57
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide (CID 79504314) is N-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide is Cn1ncc(C#N)c1NC(=O)CCC(F)(F)F.
What is the InChIKey of N-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide?
The InChIKey is IRPVBZPRQVSGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O/c1-16-8(6(4-13)5-14-16)15-7(17)2-3-9(10,11)12/h5H,2-3H2,1H3,(H,15,17).
What are the key properties of N-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide?
N-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide has a molecular weight of 246.19 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpyrazol-5-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 79504314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).