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

C22H25N5O3 — CID 138403546

IUPACcis-(1S,2S)-2-[3-[3-(1,2-dihydroxypropan-2-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESCC(O)(CO)c1cccc(/N=C2\NN([C@H]3CCCC[C@@H]3C#N)C3=CC=NC(=O)C32)c1
InChIInChI=1S/C22H25N5O3/c1-22(30,13-28)15-6-4-7-16(11-15)25-20-19-18(9-10-24-21(19)29)27(26-20)17-8-3-2-5-14(17)12-23/h4,6-7,9-11,14,17,19,28,30H,2-3,5,8,13H2,1H3,(H,25,26)/t14-,17+,19?,22?/m1/s1
InChIKeyLEYYKPAUOITVAU-VJWMQNKTSA-N
MW407.47 g/mol
LogP1.93
Rot. Bonds4

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

cis-(1S,2S)-2-[3-[3-(1,2-dihydroxypropan-2-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403546) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-[3-(1,2-dihydroxypropan-2-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-[3-[3-(1,2-dihydroxypropan-2-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID138403546
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Namecis-(1S,2S)-2-[3-[3-(1,2-dihydroxypropan-2-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESCC(O)(CO)c1cccc(/N=C2\NN([C@H]3CCCC[C@@H]3C#N)C3=CC=NC(=O)C32)c1
InChIInChI=1S/C22H25N5O3/c1-22(30,13-28)15-6-4-7-16(11-15)25-20-19-18(9-10-24-21(19)29)27(26-20)17-8-3-2-5-14(17)12-23/h4,6-7,9-11,14,17,19,28,30H,2-3,5,8,13H2,1H3,(H,25,26)/t14-,17+,19?,22?/m1/s1
InChIKeyLEYYKPAUOITVAU-VJWMQNKTSA-N
XLogP1.93
TPSA121.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Racemic-(1S,2S)-2-(3-((4-(2,2-difluoro-1-hydroxyethyl)phenyl)amino)-4-oxo-4,5-dihydro-1H-pyrazolo[4,3-c]pyridin-1-yl)cyclohexanecarbonitrile
CID 138403545
(1S)-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403562

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-[3-(1,2-dihydroxypropan-2-yl)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-[3-(1,2-dihydroxypropan-2-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403546) is cis-(1S,2S)-2-[3-[3-(1,2-dihydroxypropan-2-yl)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-[3-(1,2-dihydroxypropan-2-yl)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-[3-(1,2-dihydroxypropan-2-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is CC(O)(CO)c1cccc(/N=C2\NN([C@H]3CCCC[C@@H]3C#N)C3=CC=NC(=O)C32)c1.
What is the InChIKey of cis-(1S,2S)-2-[3-[3-(1,2-dihydroxypropan-2-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is LEYYKPAUOITVAU-VJWMQNKTSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-22(30,13-28)15-6-4-7-16(11-15)25-20-19-18(9-10-24-21(19)29)27(26-20)17-8-3-2-5-14(17)12-23/h4,6-7,9-11,14,17,19,28,30H,2-3,5,8,13H2,1H3,(H,25,26)/t14-,17+,19?,22?/m1/s1.
What are the key properties of cis-(1S,2S)-2-[3-[3-(1,2-dihydroxypropan-2-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
cis-(1S,2S)-2-[3-[3-(1,2-dihydroxypropan-2-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 407.47 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[3-[3-(1,2-dihydroxypropan-2-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).