3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide

C18H20ClFN6O — CID 71536117

IUPAC3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESCNC1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)c(F)c3)n2)C(C#N)C1
InChIInChI=1S/C18H20ClFN6O/c1-23-11-3-5-16(10(6-11)8-21)26-9-13(17(22)27)18(25-26)24-12-2-4-14(19)15(20)7-12/h2,4,7,9-11,16,23H,3,5-6H2,1H3,(H2,22,27)(H,24,25)
InChIKeyZHYFSXYFQAYEQD-UHFFFAOYSA-N
MW390.85 g/mol
LogP2.97
Rot. Bonds5

About 3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide

3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 71536117) has the molecular formula C18H20ClFN6O and a molecular weight of 390.85 g/mol. Its IUPAC name is 3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
PubChem CID71536117
Molecular FormulaC18H20ClFN6O
Molecular Weight390.85 g/mol
Exact Mass390.14
IUPAC Name3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESCNC1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)c(F)c3)n2)C(C#N)C1
InChIInChI=1S/C18H20ClFN6O/c1-23-11-3-5-16(10(6-11)8-21)26-9-13(17(22)27)18(25-26)24-12-2-4-14(19)15(20)7-12/h2,4,7,9-11,16,23H,3,5-6H2,1H3,(H2,22,27)(H,24,25)
InChIKeyZHYFSXYFQAYEQD-UHFFFAOYSA-N
XLogP2.97
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide
CID 89471148
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471120
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471123
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89464705
3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 90367357
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 130284773
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 89464344
3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
CID 90355775
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-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide (CID 71536117) is 3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide is CNC1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)c(F)c3)n2)C(C#N)C1.
What is the InChIKey of 3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is ZHYFSXYFQAYEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6O/c1-23-11-3-5-16(10(6-11)8-21)26-9-13(17(22)27)18(25-26)24-12-2-4-14(19)15(20)7-12/h2,4,7,9-11,16,23H,3,5-6H2,1H3,(H2,22,27)(H,24,25).
What are the key properties of 3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 390.85 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 71536117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).