1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide

C22H29ClN6O — CID 89471230

IUPAC1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
SMILESCN([C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C(C)(C)C
InChIInChI=1S/C22H29ClN6O/c1-22(2,3)28(4)17-9-10-19(14(11-17)12-24)29-13-18(20(25)30)21(27-29)26-16-7-5-15(23)6-8-16/h5-8,13-14,17,19H,9-11H2,1-4H3,(H2,25,30)(H,26,27)/t14-,17+,19+/m1/s1
InChIKeyGBZHPVXTXHTOJH-LJHODMEESA-N
MW428.97 g/mol
LogP4.34
Rot. Bonds5

About 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide

1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide (PubChem CID 89471230) has the molecular formula C22H29ClN6O and a molecular weight of 428.97 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
PubChem CID89471230
Molecular FormulaC22H29ClN6O
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
SMILESCN([C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C(C)(C)C
InChIInChI=1S/C22H29ClN6O/c1-22(2,3)28(4)17-9-10-19(14(11-17)12-24)29-13-18(20(25)30)21(27-29)26-16-7-5-15(23)6-8-16/h5-8,13-14,17,19H,9-11H2,1-4H3,(H2,25,30)(H,26,27)/t14-,17+,19+/m1/s1
InChIKeyGBZHPVXTXHTOJH-LJHODMEESA-N
XLogP4.34
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.97
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide (CID 89471230) is 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide is CN([C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C(C)(C)C.
What is the InChIKey of 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
The InChIKey is GBZHPVXTXHTOJH-LJHODMEESA-N. The full InChI is InChI=1S/C22H29ClN6O/c1-22(2,3)28(4)17-9-10-19(14(11-17)12-24)29-13-18(20(25)30)21(27-29)26-16-7-5-15(23)6-8-16/h5-8,13-14,17,19H,9-11H2,1-4H3,(H2,25,30)(H,26,27)/t14-,17+,19+/m1/s1.
What are the key properties of 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide has a molecular weight of 428.97 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89471230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).