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

C14H10F6N4O — CID 87077785

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)(C(F)(F)F)N=N1
InChIInChI=1S/C14H10F6N4O/c1-7-5-12(24-23-7,14(18,19)20)11(25)22-9-3-2-8(6-21)10(4-9)13(15,16)17/h2-4,7H,5H2,1H3,(H,22,25)
InChIKeyKEAIUOSRFVZQCH-UHFFFAOYSA-N
MW364.25 g/mol
LogP4.06
Rot. Bonds2

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

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 87077785) has the molecular formula C14H10F6N4O and a molecular weight of 364.25 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID87077785
Molecular FormulaC14H10F6N4O
Molecular Weight364.25 g/mol
Exact Mass364.08
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
SMILESCC1CC(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)(C(F)(F)F)N=N1
InChIInChI=1S/C14H10F6N4O/c1-7-5-12(24-23-7,14(18,19)20)11(25)22-9-3-2-8(6-21)10(4-9)13(15,16)17/h2-4,7H,5H2,1H3,(H,22,25)
InChIKeyKEAIUOSRFVZQCH-UHFFFAOYSA-N
XLogP4.06
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 16757068
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 66619964
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide
CID 157177699
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 169069663
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethyl-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 16756515
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]oxolane-3-carboxamide
CID 65485523
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79755355
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide
CID 143231336

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide (CID 87077785) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide is CC1CC(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)(C(F)(F)F)N=N1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is KEAIUOSRFVZQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N4O/c1-7-5-12(24-23-7,14(18,19)20)11(25)22-9-3-2-8(6-21)10(4-9)13(15,16)17/h2-4,7H,5H2,1H3,(H,22,25).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 364.25 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 87077785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).