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

C22H23N5O3 — CID 138403562

IUPAC(1S)-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCCC1N1N/C(=N\c2ccc(C3(O)COC3)cc2)C2C(=O)N=CC=C21
InChIInChI=1S/C22H23N5O3/c23-11-14-3-1-2-4-17(14)27-18-9-10-24-21(28)19(18)20(26-27)25-16-7-5-15(6-8-16)22(29)12-30-13-22/h5-10,14,17,19,29H,1-4,12-13H2,(H,25,26)/t14-,17?,19?/m1/s1
InChIKeyGQKRSCIXYNLZEV-ZCGYKAAXSA-N
MW405.46 g/mol
LogP1.95
Rot. Bonds3

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

(1S)-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403562) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (1S)-2-[3-[4-(3-hydroxyoxetan-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-hydroxyoxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID138403562
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name(1S)-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCCC1N1N/C(=N\c2ccc(C3(O)COC3)cc2)C2C(=O)N=CC=C21
InChIInChI=1S/C22H23N5O3/c23-11-14-3-1-2-4-17(14)27-18-9-10-24-21(28)19(18)20(26-27)25-16-7-5-15(6-8-16)22(29)12-30-13-22/h5-10,14,17,19,29H,1-4,12-13H2,(H,25,26)/t14-,17?,19?/m1/s1
InChIKeyGQKRSCIXYNLZEV-ZCGYKAAXSA-N
XLogP1.95
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
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-methyloxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403565
(1S,2S)-2-(3-((3-(1,2-Dihydroxypropan-2-yl)phenyl)amino)-4-oxo-4,5-dihydro-1H-pyrazolo[4,3-c]pyridin-1-yl)cyclohexanecarbonitrile
CID 138403546

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[3-[4-(3-hydroxyoxetan-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-hydroxyoxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403562) is (1S)-2-[3-[4-(3-hydroxyoxetan-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-hydroxyoxetan-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-hydroxyoxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#C[C@H]1CCCCC1N1N/C(=N\c2ccc(C3(O)COC3)cc2)C2C(=O)N=CC=C21.
What is the InChIKey of (1S)-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is GQKRSCIXYNLZEV-ZCGYKAAXSA-N. The full InChI is InChI=1S/C22H23N5O3/c23-11-14-3-1-2-4-17(14)27-18-9-10-24-21(28)19(18)20(26-27)25-16-7-5-15(6-8-16)22(29)12-30-13-22/h5-10,14,17,19,29H,1-4,12-13H2,(H,25,26)/t14-,17?,19?/m1/s1.
What are the key properties of (1S)-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
(1S)-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 405.46 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[3-[4-(3-hydroxyoxetan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).