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

C20H17F3N4O2 — CID 71045740

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide
SMILESCOc1ccc(C2=NNC(C)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C20H17F3N4O2/c1-19(10-17(26-27-19)12-4-7-15(29-2)8-5-12)18(28)25-14-6-3-13(11-24)16(9-14)20(21,22)23/h3-9,27H,10H2,1-2H3,(H,25,28)
InChIKeyNKWNAKFCKWUFDM-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.68
Rot. Bonds4

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

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide (PubChem CID 71045740) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide
PubChem CID71045740
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide
SMILESCOc1ccc(C2=NNC(C)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C20H17F3N4O2/c1-19(10-17(26-27-19)12-4-7-15(29-2)8-5-12)18(28)25-14-6-3-13(11-24)16(9-14)20(21,22)23/h3-9,27H,10H2,1-2H3,(H,25,28)
InChIKeyNKWNAKFCKWUFDM-UHFFFAOYSA-N
XLogP3.68
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethyl-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 16756515
3-(4-ethylphenyl)-N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 59855252
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide
CID 157177699
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1-phenylimidazolidine-4-carboxamide
CID 11696738
N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide
CID 143231336
N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide
CID 163399624
N-[2-chloro-4-cyano-5-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
CID 16756635
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 16757068
5-methyl-N-(4-phenoxyphenyl)-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
CID 59855360
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
CID 87077785
N-[4-isocyano-3-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)-1,4-dihydropyrazole-5-carboxamide
CID 59855235
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 66619964

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide (CID 71045740) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide is COc1ccc(C2=NNC(C)(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide?
The InChIKey is NKWNAKFCKWUFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-19(10-17(26-27-19)12-4-7-15(29-2)8-5-12)18(28)25-14-6-3-13(11-24)16(9-14)20(21,22)23/h3-9,27H,10H2,1-2H3,(H,25,28).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide has a molecular weight of 402.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 71045740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).