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

C15H12ClF3N4O — CID 13127718

IUPACN-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide
SMILESCCCC(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H12ClF3N4O/c1-2-3-13(24)22-14-9(7-20)8-21-23(14)12-5-4-10(6-11(12)16)15(17,18)19/h4-6,8H,2-3H2,1H3,(H,22,24)
InChIKeyDGVBNQUQXLRAML-UHFFFAOYSA-N
MW356.74 g/mol
LogP4.15
Rot. Bonds4

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

N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide (PubChem CID 13127718) has the molecular formula C15H12ClF3N4O and a molecular weight of 356.74 g/mol. Its IUPAC name is N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide.

Molecular Properties

Compound NameN-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide
PubChem CID13127718
Molecular FormulaC15H12ClF3N4O
Molecular Weight356.74 g/mol
Exact Mass356.07
IUPAC NameN-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide
SMILESCCCC(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H12ClF3N4O/c1-2-3-13(24)22-14-9(7-20)8-21-23(14)12-5-4-10(6-11(12)16)15(17,18)19/h4-6,8H,2-3H2,1H3,(H,22,24)
InChIKeyDGVBNQUQXLRAML-UHFFFAOYSA-N
XLogP4.15
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.74
LogP ≤ 54.15
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]butanamide?
The IUPAC name of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide (CID 13127718) is N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide.
What is the SMILES notation for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide?
The canonical SMILES for N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide is CCCC(=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]butanamide?
The InChIKey is DGVBNQUQXLRAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O/c1-2-3-13(24)22-14-9(7-20)8-21-23(14)12-5-4-10(6-11(12)16)15(17,18)19/h4-6,8H,2-3H2,1H3,(H,22,24).
What are the key properties of N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide?
N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide has a molecular weight of 356.74 g/mol, XLogP of 4.15, 4 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]butanamide is sourced from PubChem (CID 13127718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).