cis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

C21H21N7O3 — CID 138403569

IUPACcis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(C3NOC(=O)N3)cc2)C2C(=O)N=CC=C21
InChIInChI=1S/C21H21N7O3/c22-11-13-3-1-2-4-15(13)28-16-9-10-23-20(29)17(16)19(26-28)24-14-7-5-12(6-8-14)18-25-21(30)31-27-18/h5-10,13,15,17-18,27H,1-4H2,(H,24,26)(H,25,30)/t13-,15+,17?,18?/m1/s1
InChIKeyLSXDXPNNDZXYNR-OSNKYIGBSA-N
MW419.45 g/mol
LogP1.97
Rot. Bonds3

About cis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile

cis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403569) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is cis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID138403569
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Namecis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(C3NOC(=O)N3)cc2)C2C(=O)N=CC=C21
InChIInChI=1S/C21H21N7O3/c22-11-13-3-1-2-4-15(13)28-16-9-10-23-20(29)17(16)19(26-28)24-14-7-5-12(6-8-14)18-25-21(30)31-27-18/h5-10,13,15,17-18,27H,1-4H2,(H,24,26)(H,25,30)/t13-,15+,17?,18?/m1/s1
InChIKeyLSXDXPNNDZXYNR-OSNKYIGBSA-N
XLogP1.97
TPSA131.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403569) is cis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is N#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(C3NOC(=O)N3)cc2)C2C(=O)N=CC=C21.
What is the InChIKey of cis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is LSXDXPNNDZXYNR-OSNKYIGBSA-N. The full InChI is InChI=1S/C21H21N7O3/c22-11-13-3-1-2-4-15(13)28-16-9-10-23-20(29)17(16)19(26-28)24-14-7-5-12(6-8-14)18-25-21(30)31-27-18/h5-10,13,15,17-18,27H,1-4H2,(H,24,26)(H,25,30)/t13-,15+,17?,18?/m1/s1.
What are the key properties of cis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
cis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 419.45 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[4-oxo-3-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).