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

C21H27ClN6O — CID 89470776

IUPAC1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
SMILESCC(C)(C)N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C21H27ClN6O/c1-21(2,3)26-16-8-9-18(13(10-16)11-23)28-12-17(19(24)29)20(27-28)25-15-6-4-14(22)5-7-15/h4-7,12-13,16,18,26H,8-10H2,1-3H3,(H2,24,29)(H,25,27)/t13-,16+,18+/m1/s1
InChIKeyWLTGIZWKBOGDQM-SKDZVZGDSA-N
MW414.94 g/mol
LogP4.00
Rot. Bonds5

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

1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide (PubChem CID 89470776) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
PubChem CID89470776
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
SMILESCC(C)(C)N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C21H27ClN6O/c1-21(2,3)26-16-8-9-18(13(10-16)11-23)28-12-17(19(24)29)20(27-28)25-15-6-4-14(22)5-7-15/h4-7,12-13,16,18,26H,8-10H2,1-3H3,(H2,24,29)(H,25,27)/t13-,16+,18+/m1/s1
InChIKeyWLTGIZWKBOGDQM-SKDZVZGDSA-N
XLogP4.00
TPSA108.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide (CID 89470776) is 1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide is CC(C)(C)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 1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
The InChIKey is WLTGIZWKBOGDQM-SKDZVZGDSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-21(2,3)26-16-8-9-18(13(10-16)11-23)28-12-17(19(24)29)20(27-28)25-15-6-4-14(22)5-7-15/h4-7,12-13,16,18,26H,8-10H2,1-3H3,(H2,24,29)(H,25,27)/t13-,16+,18+/m1/s1.
What are the key properties of 1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide?
1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide has a molecular weight of 414.94 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89470776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).