N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide

C15H11Cl2F3N4O — CID 13127611

IUPACN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H11Cl2F3N4O/c1-7(2)14(25)23-13-8(5-21)6-22-24(13)12-10(16)3-9(4-11(12)17)15(18,19)20/h3-4,6-7H,1-2H3,(H,23,25)
InChIKeyWHDMVKMNXGMACA-UHFFFAOYSA-N
MW391.18 g/mol
LogP4.66
Rot. Bonds3

About N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide

N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide (PubChem CID 13127611) has the molecular formula C15H11Cl2F3N4O and a molecular weight of 391.18 g/mol. Its IUPAC name is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide
PubChem CID13127611
Molecular FormulaC15H11Cl2F3N4O
Molecular Weight391.18 g/mol
Exact Mass390.03
IUPAC NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H11Cl2F3N4O/c1-7(2)14(25)23-13-8(5-21)6-22-24(13)12-10(16)3-9(4-11(12)17)15(18,19)20/h3-4,6-7H,1-2H3,(H,23,25)
InChIKeyWHDMVKMNXGMACA-UHFFFAOYSA-N
XLogP4.66
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide 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 N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide?
The IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide (CID 13127611) is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide is CC(C)C(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide?
The InChIKey is WHDMVKMNXGMACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N4O/c1-7(2)14(25)23-13-8(5-21)6-22-24(13)12-10(16)3-9(4-11(12)17)15(18,19)20/h3-4,6-7H,1-2H3,(H,23,25).
What are the key properties of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide?
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide has a molecular weight of 391.18 g/mol, XLogP of 4.66, 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-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 13127611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).