cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C23H26N6O — CID 138403548

About cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403548) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• PubChem CID: 138403548
• Molecular Formula: C23H26N6O
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.22
• IUPAC Name: cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• SMILES: N#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(C3(N)CCC3)cc2)C2C(=O)N=CC=C21
• InChI: InChI=1S/C23H26N6O/c24-14-15-4-1-2-5-18(15)29-19-10-13-26-22(30)20(19)21(28-29)27-17-8-6-16(7-9-17)23(25)11-3-12-23/h6-10,13,15,18,20H,1-5,11-12,25H2,(H,27,28)/t15-,18+,20?/m1/s1
• InChIKey: OYQRCWMOPWLRTH-GSPDCJABSA-N
• XLogP: 3.07
• TPSA: 106.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The IUPAC name of cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403548) is cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

What is the SMILES notation for cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The canonical SMILES for cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(C3(N)CCC3)cc2)C2C(=O)N=CC=C21.

What is the InChIKey of cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The InChIKey is OYQRCWMOPWLRTH-GSPDCJABSA-N. The full InChI is InChI=1S/C23H26N6O/c24-14-15-4-1-2-5-18(15)29-19-10-13-26-22(30)20(19)21(28-29)27-17-8-6-16(7-9-17)23(25)11-3-12-23/h6-10,13,15,18,20H,1-5,11-12,25H2,(H,27,28)/t15-,18+,20?/m1/s1.

What are the key properties of cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 402.50 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).