cis-(1S,2S)-2-[3-(2,3-dihydro-1H-isoindol-5-ylimino)-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

About cis-(1S,2S)-2-[3-(2,3-dihydro-1H-isoindol-5-ylimino)-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[3-(2,3-dihydro-1H-isoindol-5-ylimino)-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403547) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-(2,3-dihydro-1H-isoindol-5-ylimino)-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name	cis-(1S,2S)-2-[3-(2,3-dihydro-1H-isoindol-5-ylimino)-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID	138403547
Molecular Formula	C21H22N6O
Molecular Weight	374.45 g/mol
Exact Mass	374.19
IUPAC Name	cis-(1S,2S)-2-[3-(2,3-dihydro-1H-isoindol-5-ylimino)-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\c2ccc3c(c2)CNC3)C2C(=O)N=CC=C21
InChI	InChI=1S/C21H22N6O/c22-10-13-3-1-2-4-17(13)27-18-7-8-24-21(28)19(18)20(26-27)25-16-6-5-14-11-23-12-15(14)9-16/h5-9,13,17,19,23H,1-4,11-12H2,(H,25,26)/t13-,17+,19?/m1/s1
InChIKey	FYEUTDALHVVRAA-XHNGYCAMSA-N
XLogP	2.33
TPSA	92.88 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.45
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-(2,3-dihydro-1H-isoindol-5-ylimino)-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The IUPAC name of cis-(1S,2S)-2-[3-(2,3-dihydro-1H-isoindol-5-ylimino)-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403547) is cis-(1S,2S)-2-[3-(2,3-dihydro-1H-isoindol-5-ylimino)-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-(2,3-dihydro-1H-isoindol-5-ylimino)-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The canonical SMILES for cis-(1S,2S)-2-[3-(2,3-dihydro-1H-isoindol-5-ylimino)-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\c2ccc3c(c2)CNC3)C2C(=O)N=CC=C21.

What is the InChIKey of cis-(1S,2S)-2-[3-(2,3-dihydro-1H-isoindol-5-ylimino)-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

The InChIKey is FYEUTDALHVVRAA-XHNGYCAMSA-N. The full InChI is InChI=1S/C21H22N6O/c22-10-13-3-1-2-4-17(13)27-18-7-8-24-21(28)19(18)20(26-27)25-16-6-5-14-11-23-12-15(14)9-16/h5-9,13,17,19,23H,1-4,11-12H2,(H,25,26)/t13-,17+,19?/m1/s1.

What are the key properties of cis-(1S,2S)-2-[3-(2,3-dihydro-1H-isoindol-5-ylimino)-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?

cis-(1S,2S)-2-[3-(2,3-dihydro-1H-isoindol-5-ylimino)-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 374.45 g/mol, XLogP of 2.33, 2 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-(2,3-dihydro-1H-isoindol-5-ylimino)-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).