3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide

C18H21ClN6O3S — CID 89470981

IUPAC3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C18H21ClN6O3S/c1-29(27,28)24-14-6-7-16(11(8-14)9-20)25-10-15(17(21)26)18(23-25)22-13-4-2-12(19)3-5-13/h2-5,10-11,14,16,24H,6-8H2,1H3,(H2,21,26)(H,22,23)/t11-,14-,16+/m1/s1
InChIKeyOUQZRJILBLISJN-XFJVYGCCSA-N
MW436.93 g/mol
LogP2.16
Rot. Bonds6

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

3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 89470981) has the molecular formula C18H21ClN6O3S and a molecular weight of 436.93 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide
PubChem CID89470981
Molecular FormulaC18H21ClN6O3S
Molecular Weight436.93 g/mol
Exact Mass436.11
IUPAC Name3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C18H21ClN6O3S/c1-29(27,28)24-14-6-7-16(11(8-14)9-20)25-10-15(17(21)26)18(23-25)22-13-4-2-12(19)3-5-13/h2-5,10-11,14,16,24H,6-8H2,1H3,(H2,21,26)(H,22,23)/t11-,14-,16+/m1/s1
InChIKeyOUQZRJILBLISJN-XFJVYGCCSA-N
XLogP2.16
TPSA142.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide (CID 89470981) is 3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide is CS(=O)(=O)N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1.
What is the InChIKey of 3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is OUQZRJILBLISJN-XFJVYGCCSA-N. The full InChI is InChI=1S/C18H21ClN6O3S/c1-29(27,28)24-14-6-7-16(11(8-14)9-20)25-10-15(17(21)26)18(23-25)22-13-4-2-12(19)3-5-13/h2-5,10-11,14,16,24H,6-8H2,1H3,(H2,21,26)(H,22,23)/t11-,14-,16+/m1/s1.
What are the key properties of 3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 436.93 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[(1S,2S,4R)-2-cyano-4-(methanesulfonamido)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89470981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).