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

C21H27ClN6O2 — CID 89470943

IUPAC3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESCOCC(C)N[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C21H27ClN6O2/c1-13(12-30-2)25-17-7-8-19(14(9-17)10-23)28-11-18(20(24)29)21(27-28)26-16-5-3-15(22)4-6-16/h3-6,11,13-14,17,19,25H,7-9,12H2,1-2H3,(H2,24,29)(H,26,27)/t13?,14-,17+,19?/m1/s1
InChIKeyDTOHMXIQWMJLMI-NKCCXGTCSA-N
MW430.94 g/mol
LogP3.24
Rot. Bonds8

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

3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 89470943) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide
PubChem CID89470943
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC Name3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide
SMILESCOCC(C)N[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1
InChIInChI=1S/C21H27ClN6O2/c1-13(12-30-2)25-17-7-8-19(14(9-17)10-23)28-11-18(20(24)29)21(27-28)26-16-5-3-15(22)4-6-16/h3-6,11,13-14,17,19,25H,7-9,12H2,1-2H3,(H2,24,29)(H,26,27)/t13?,14-,17+,19?/m1/s1
InChIKeyDTOHMXIQWMJLMI-NKCCXGTCSA-N
XLogP3.24
TPSA117.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide (CID 89470943) is 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide is COCC(C)N[C@H]1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1.
What is the InChIKey of 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is DTOHMXIQWMJLMI-NKCCXGTCSA-N. The full InChI is InChI=1S/C21H27ClN6O2/c1-13(12-30-2)25-17-7-8-19(14(9-17)10-23)28-11-18(20(24)29)21(27-28)26-16-5-3-15(22)4-6-16/h3-6,11,13-14,17,19,25H,7-9,12H2,1-2H3,(H2,24,29)(H,26,27)/t13?,14-,17+,19?/m1/s1.
What are the key properties of 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 430.94 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-(1-methoxypropan-2-ylamino)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89470943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).