N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide

C14H9ClF6N4O — CID 16756635

IUPACN-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
SMILESCC1(C(=O)Nc2cc(C(F)(F)F)c(C#N)cc2Cl)CC(C(F)(F)F)=NN1
InChIInChI=1S/C14H9ClF6N4O/c1-12(4-10(24-25-12)14(19,20)21)11(26)23-9-3-7(13(16,17)18)6(5-22)2-8(9)15/h2-3,25H,4H2,1H3,(H,23,26)
InChIKeyLOQQHFZJPMZULN-UHFFFAOYSA-N
MW398.69 g/mol
LogP3.84
Rot. Bonds2

About N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide

N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide (PubChem CID 16756635) has the molecular formula C14H9ClF6N4O and a molecular weight of 398.69 g/mol. Its IUPAC name is N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
PubChem CID16756635
Molecular FormulaC14H9ClF6N4O
Molecular Weight398.69 g/mol
Exact Mass398.04
IUPAC NameN-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
SMILESCC1(C(=O)Nc2cc(C(F)(F)F)c(C#N)cc2Cl)CC(C(F)(F)F)=NN1
InChIInChI=1S/C14H9ClF6N4O/c1-12(4-10(24-25-12)14(19,20)21)11(26)23-9-3-7(13(16,17)18)6(5-22)2-8(9)15/h2-3,25H,4H2,1H3,(H,23,26)
InChIKeyLOQQHFZJPMZULN-UHFFFAOYSA-N
XLogP3.84
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide (CID 16756635) is N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide is CC1(C(=O)Nc2cc(C(F)(F)F)c(C#N)cc2Cl)CC(C(F)(F)F)=NN1.
What is the InChIKey of N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
The InChIKey is LOQQHFZJPMZULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF6N4O/c1-12(4-10(24-25-12)14(19,20)21)11(26)23-9-3-7(13(16,17)18)6(5-22)2-8(9)15/h2-3,25H,4H2,1H3,(H,23,26).
What are the key properties of N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide?
N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide has a molecular weight of 398.69 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 16756635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).