3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide

C19H20ClF3N6O — CID 89464705

IUPAC3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESN#CC1CC(NCC(F)(F)F)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H20ClF3N6O/c20-12-1-3-13(4-2-12)27-18-15(17(25)30)9-29(28-18)16-6-5-14(7-11(16)8-24)26-10-19(21,22)23/h1-4,9,11,14,16,26H,5-7,10H2,(H2,25,30)(H,27,28)
InChIKeyFJAXMZJEEAMREU-UHFFFAOYSA-N
MW440.86 g/mol
LogP3.76
Rot. Bonds6

About 3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide

3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 89464705) has the molecular formula C19H20ClF3N6O and a molecular weight of 440.86 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide
PubChem CID89464705
Molecular FormulaC19H20ClF3N6O
Molecular Weight440.86 g/mol
Exact Mass440.13
IUPAC Name3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESN#CC1CC(NCC(F)(F)F)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H20ClF3N6O/c20-12-1-3-13(4-2-12)27-18-15(17(25)30)9-29(28-18)16-6-5-14(7-11(16)8-24)26-10-19(21,22)23/h1-4,9,11,14,16,26H,5-7,10H2,(H2,25,30)(H,27,28)
InChIKeyFJAXMZJEEAMREU-UHFFFAOYSA-N
XLogP3.76
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
CID 90355775
1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89464547
3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 90367357
3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 89464344
1-[2-cyano-4-(2-hydroxyethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89463382
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89470920
3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 71536117
3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide
CID 130285383
3-(4-chloroanilino)-1-[2-cyano-4-(oxetan-3-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 71537515
1-[(1S,2S,4R)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89471505

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide (CID 89464705) is 3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide is N#CC1CC(NCC(F)(F)F)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is FJAXMZJEEAMREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N6O/c20-12-1-3-13(4-2-12)27-18-15(17(25)30)9-29(28-18)16-6-5-14(7-11(16)8-24)26-10-19(21,22)23/h1-4,9,11,14,16,26H,5-7,10H2,(H2,25,30)(H,27,28).
What are the key properties of 3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 440.86 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89464705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).