3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide

C22H28ClN5O3 — CID 130286490

IUPAC3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)N2CCOCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H28ClN5O3/c1-14-12-15(22(30)27-8-10-31-11-9-27)2-7-19(14)28-13-18(20(24)29)21(26-28)25-17-5-3-16(23)4-6-17/h3-6,13-15,19H,2,7-12H2,1H3,(H2,24,29)(H,25,26)/t14-,15-,19-/m0/s1
InChIKeyCOFOPWCPOXMING-DOXZYTNZSA-N
MW445.95 g/mol
LogP3.22
Rot. Bonds5

About 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide

3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 130286490) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide
PubChem CID130286490
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Name3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide
SMILESC[C@H]1C[C@@H](C(=O)N2CCOCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H28ClN5O3/c1-14-12-15(22(30)27-8-10-31-11-9-27)2-7-19(14)28-13-18(20(24)29)21(26-28)25-17-5-3-16(23)4-6-17/h3-6,13-15,19H,2,7-12H2,1H3,(H2,24,29)(H,25,26)/t14-,15-,19-/m0/s1
InChIKeyCOFOPWCPOXMING-DOXZYTNZSA-N
XLogP3.22
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 130285629
3-(4-methylanilino)-1-[(1S,2S,4S)-2-methyl-4-(2,2,2-trifluoroethylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 144556167
3-(4-chloroanilino)-1-[2-cyano-4-(oxetan-3-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 71537515
1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide
CID 123555588
1-[(1S,2S,4R)-2-amino-4-(methanesulfonamido)cyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 163527762
3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 89464344
3-(4-chloro-3-fluoroanilino)-1-[(1S,2S)-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 130284773
1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 130284824
1-[4-(cyclopropylmethoxy)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 123311339
3-(4-chloroanilino)-1-[2-cyano-4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464473
3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 90367357
3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide
CID 130285383

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide (CID 130286490) is 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide is C[C@H]1C[C@@H](C(=O)N2CCOCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is COFOPWCPOXMING-DOXZYTNZSA-N. The full InChI is InChI=1S/C22H28ClN5O3/c1-14-12-15(22(30)27-8-10-31-11-9-27)2-7-19(14)28-13-18(20(24)29)21(26-28)25-17-5-3-16(23)4-6-17/h3-6,13-15,19H,2,7-12H2,1H3,(H2,24,29)(H,25,26)/t14-,15-,19-/m0/s1.
What are the key properties of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-methyl-4-(morpholine-4-carbonyl)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 130286490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).