N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide

C17H16ClF3N4O — CID 13127605

IUPACN-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H16ClF3N4O/c1-3-4-10(2)16(26)24-15-11(8-22)9-23-25(15)14-6-5-12(7-13(14)18)17(19,20)21/h5-7,9-10H,3-4H2,1-2H3,(H,24,26)
InChIKeyFGLWDHRGOHEMBO-UHFFFAOYSA-N
MW384.79 g/mol
LogP4.79
Rot. Bonds5

About N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide

N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide (PubChem CID 13127605) has the molecular formula C17H16ClF3N4O and a molecular weight of 384.79 g/mol. Its IUPAC name is N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide.

Molecular Properties

Compound NameN-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide
PubChem CID13127605
Molecular FormulaC17H16ClF3N4O
Molecular Weight384.79 g/mol
Exact Mass384.10
IUPAC NameN-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide
SMILESCCCC(C)C(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H16ClF3N4O/c1-3-4-10(2)16(26)24-15-11(8-22)9-23-25(15)14-6-5-12(7-13(14)18)17(19,20)21/h5-7,9-10H,3-4H2,1-2H3,(H,24,26)
InChIKeyFGLWDHRGOHEMBO-UHFFFAOYSA-N
XLogP4.79
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide?
The IUPAC name of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide (CID 13127605) is N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide.
What is the SMILES notation for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide?
The canonical SMILES for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide is CCCC(C)C(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide?
The InChIKey is FGLWDHRGOHEMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O/c1-3-4-10(2)16(26)24-15-11(8-22)9-23-25(15)14-6-5-12(7-13(14)18)17(19,20)21/h5-7,9-10H,3-4H2,1-2H3,(H,24,26).
What are the key properties of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide?
N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide has a molecular weight of 384.79 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]-2-methylpentanamide is sourced from PubChem (CID 13127605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).