3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide

C21H25ClN6O2 — CID 90355775

IUPAC3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
SMILESN#CC1CC(NCC2(O)CC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H25ClN6O2/c22-14-1-3-15(4-2-14)26-20-17(19(24)29)11-28(27-20)18-6-5-16(9-13(18)10-23)25-12-21(30)7-8-21/h1-4,11,13,16,18,25,30H,5-9,12H2,(H2,24,29)(H,26,27)
InChIKeyXVTRKFLVUSZSNQ-UHFFFAOYSA-N
MW428.92 g/mol
LogP2.73
Rot. Bonds7

About 3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide

3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide (PubChem CID 90355775) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
PubChem CID90355775
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
SMILESN#CC1CC(NCC2(O)CC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H25ClN6O2/c22-14-1-3-15(4-2-14)26-20-17(19(24)29)11-28(27-20)18-6-5-16(9-13(18)10-23)25-12-21(30)7-8-21/h1-4,11,13,16,18,25,30H,5-9,12H2,(H2,24,29)(H,26,27)
InChIKeyXVTRKFLVUSZSNQ-UHFFFAOYSA-N
XLogP2.73
TPSA128.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89464705
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
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
3-anilino-1-[2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464126
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
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
3-(4-chloroanilino)-1-[2-cyano-4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464473
3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 71536117
3-(4-chloroanilino)-1-[(1R,2R,4R)-2-cyano-4-(3,3-difluoropyrrolidine-1-carbonyl)cyclohexyl]pyrazole-4-carboxamide
CID 89471325
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide (CID 90355775) is 3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide is N#CC1CC(NCC2(O)CC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is XVTRKFLVUSZSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c22-14-1-3-15(4-2-14)26-20-17(19(24)29)11-28(27-20)18-6-5-16(9-13(18)10-23)25-12-21(30)7-8-21/h1-4,11,13,16,18,25,30H,5-9,12H2,(H2,24,29)(H,26,27).
What are the key properties of 3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90355775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).