N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide

C16H19F3N4OS — CID 143231336

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide
SMILESCCSCC1CC(C)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)NN1
InChIInChI=1S/C16H19F3N4OS/c1-3-25-9-12-7-15(2,23-22-12)14(24)21-11-5-4-10(8-20)13(6-11)16(17,18)19/h4-6,12,22-23H,3,7,9H2,1-2H3,(H,21,24)
InChIKeyVEFSMWOUNDMZLQ-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.89
Rot. Bonds5

About N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide (PubChem CID 143231336) has the molecular formula C16H19F3N4OS and a molecular weight of 372.42 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide
PubChem CID143231336
Molecular FormulaC16H19F3N4OS
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide
SMILESCCSCC1CC(C)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)NN1
InChIInChI=1S/C16H19F3N4OS/c1-3-25-9-12-7-15(2,23-22-12)14(24)21-11-5-4-10(8-20)13(6-11)16(17,18)19/h4-6,12,22-23H,3,7,9H2,1-2H3,(H,21,24)
InChIKeyVEFSMWOUNDMZLQ-UHFFFAOYSA-N
XLogP2.89
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.89
H-Bond Donors ≤ 53
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
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1-phenylimidazolidine-4-carboxamide
CID 11696738
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide
CID 157177699
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-methoxyphenyl)-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 71045740
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-methyl-5-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxamide
CID 87077785
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazole-5-carboxamide
CID 66619964
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide (CID 143231336) is N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide is CCSCC1CC(C)(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)NN1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide?
The InChIKey is VEFSMWOUNDMZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4OS/c1-3-25-9-12-7-15(2,23-22-12)14(24)21-11-5-4-10(8-20)13(6-11)16(17,18)19/h4-6,12,22-23H,3,7,9H2,1-2H3,(H,21,24).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide has a molecular weight of 372.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-5-(ethylsulfanylmethyl)-3-methylpyrazolidine-3-carboxamide is sourced from PubChem (CID 143231336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).