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

C23H25N5O2 — CID 138403565

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

(1S)-2-[3-[4-(3-methyloxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403565) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (1S)-2-[3-[4-(3-methyloxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: (1S)-2-[3-[4-(3-methyloxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• PubChem CID: 138403565
• Molecular Formula: C23H25N5O2
• Molecular Weight: 403.49 g/mol
• Exact Mass: 403.20
• IUPAC Name: (1S)-2-[3-[4-(3-methyloxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
• SMILES: CC1(c2ccc(/N=C3\NN(C4CCCC[C@@H]4C#N)C4=CC=NC(=O)C43)cc2)COC1
• InChI: InChI=1S/C23H25N5O2/c1-23(13-30-14-23)16-6-8-17(9-7-16)26-21-20-19(10-11-25-22(20)29)28(27-21)18-5-3-2-4-15(18)12-24/h6-11,15,18,20H,2-5,13-14H2,1H3,(H,26,27)/t15-,18?,20?/m1/s1
• InChIKey: VAAILPHWEMNTIJ-MYWSLZCHSA-N
• XLogP: 3.02
• TPSA: 90.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.49
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
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 (1S)-2-[3-[4-(3-methyloxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The IUPAC name of (1S)-2-[3-[4-(3-methyloxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403565) is (1S)-2-[3-[4-(3-methyloxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

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

The canonical SMILES for (1S)-2-[3-[4-(3-methyloxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is CC1(c2ccc(/N=C3\NN(C4CCCC[C@@H]4C#N)C4=CC=NC(=O)C43)cc2)COC1.

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

The InChIKey is VAAILPHWEMNTIJ-MYWSLZCHSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-23(13-30-14-23)16-6-8-17(9-7-16)26-21-20-19(10-11-25-22(20)29)28(27-21)18-5-3-2-4-15(18)12-24/h6-11,15,18,20H,2-5,13-14H2,1H3,(H,26,27)/t15-,18?,20?/m1/s1.

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

(1S)-2-[3-[4-(3-methyloxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 403.49 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[3-[4-(3-methyloxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).