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

C19H23ClN6O — CID 90367281

IUPAC3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESCN(C)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C19H23ClN6O/c1-25(2)15-7-8-17(12(9-15)10-21)26-11-16(18(22)27)19(24-26)23-14-5-3-13(20)4-6-14/h3-6,11-12,15,17H,7-9H2,1-2H3,(H2,22,27)(H,23,24)/t12-,15+,17+/m1/s1
InChIKeyYTWLQRKOBJUYNS-PVUWLOKVSA-N
MW386.89 g/mol
LogP3.17
Rot. Bonds5

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

3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 90367281) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
PubChem CID90367281
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC Name3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESCN(C)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C19H23ClN6O/c1-25(2)15-7-8-17(12(9-15)10-21)26-11-16(18(22)27)19(24-26)23-14-5-3-13(20)4-6-14/h3-6,11-12,15,17H,7-9H2,1-2H3,(H2,22,27)(H,23,24)/t12-,15+,17+/m1/s1
InChIKeyYTWLQRKOBJUYNS-PVUWLOKVSA-N
XLogP3.17
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide (CID 90367281) is 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide is CN(C)[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,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is YTWLQRKOBJUYNS-PVUWLOKVSA-N. The full InChI is InChI=1S/C19H23ClN6O/c1-25(2)15-7-8-17(12(9-15)10-21)26-11-16(18(22)27)19(24-26)23-14-5-3-13(20)4-6-14/h3-6,11-12,15,17H,7-9H2,1-2H3,(H2,22,27)(H,23,24)/t12-,15+,17+/m1/s1.
What are the key properties of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 386.89 g/mol, XLogP of 3.17, 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-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 90367281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).