3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide

C17H20ClFN4O — CID 130284773

IUPAC3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide
SMILESC[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C17H20ClFN4O/c1-10-4-2-3-5-15(10)23-9-12(16(20)24)17(22-23)21-11-6-7-13(18)14(19)8-11/h6-10,15H,2-5H2,1H3,(H2,20,24)(H,21,22)/t10-,15-/m0/s1
InChIKeyHGBXGSNABIJWMB-BONVTDFDSA-N
MW350.83 g/mol
LogP4.27
Rot. Bonds4

About 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide

3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide (PubChem CID 130284773) has the molecular formula C17H20ClFN4O and a molecular weight of 350.83 g/mol. Its IUPAC name is 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide
PubChem CID130284773
Molecular FormulaC17H20ClFN4O
Molecular Weight350.83 g/mol
Exact Mass350.13
IUPAC Name3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide
SMILESC[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C17H20ClFN4O/c1-10-4-2-3-5-15(10)23-9-12(16(20)24)17(22-23)21-11-6-7-13(18)14(19)8-11/h6-10,15H,2-5H2,1H3,(H2,20,24)(H,21,22)/t10-,15-/m0/s1
InChIKeyHGBXGSNABIJWMB-BONVTDFDSA-N
XLogP4.27
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 71536117
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S,4S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]pyrazole-4-carboxamide
CID 89471148
1-[(1S,2S)-2-methylcyclohexyl]-3-[[6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-3-pyridinyl]amino]pyrazole-4-carboxamide
CID 130284629
1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471083
1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 130285629
1-(2-cyanocyclohexyl)-3-[3-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide;fluoroform
CID 144556387
1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 130284824
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide
CID 130286490
1-[4-(cyclopropylmethoxy)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123311339
3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 152964021

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide (CID 130284773) is 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide is C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide?
The InChIKey is HGBXGSNABIJWMB-BONVTDFDSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c1-10-4-2-3-5-15(10)23-9-12(16(20)24)17(22-23)21-11-6-7-13(18)14(19)8-11/h6-10,15H,2-5H2,1H3,(H2,20,24)(H,21,22)/t10-,15-/m0/s1.
What are the key properties of 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide?
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide has a molecular weight of 350.83 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 130284773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).