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

C20H22N6O — CID 138403536

IUPACcis-(1S,2S)-2-[3-[4-(aminomethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(CN)cc2)C2C(=O)N=CC=C21
InChIInChI=1S/C20H22N6O/c21-11-13-5-7-15(8-6-13)24-19-18-17(9-10-23-20(18)27)26(25-19)16-4-2-1-3-14(16)12-22/h5-10,14,16,18H,1-4,11,21H2,(H,24,25)/t14-,16+,18?/m1/s1
InChIKeyQEKFKJKXXYMJNM-HMZVSMPESA-N
MW362.44 g/mol
LogP2.19
Rot. Bonds3

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

cis-(1S,2S)-2-[3-[4-(aminomethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (PubChem CID 138403536) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is cis-(1S,2S)-2-[3-[4-(aminomethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-[3-[4-(aminomethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
PubChem CID138403536
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Namecis-(1S,2S)-2-[3-[4-(aminomethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
SMILESN#C[C@H]1CCCC[C@@H]1N1N/C(=N\c2ccc(CN)cc2)C2C(=O)N=CC=C21
InChIInChI=1S/C20H22N6O/c21-11-13-5-7-15(8-6-13)24-19-18-17(9-10-23-20(18)27)26(25-19)16-4-2-1-3-14(16)12-22/h5-10,14,16,18H,1-4,11,21H2,(H,24,25)/t14-,16+,18?/m1/s1
InChIKeyQEKFKJKXXYMJNM-HMZVSMPESA-N
XLogP2.19
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2S)-2-[3-[3-(aminomethyl)-4-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403533
2-[1-[3-[4-(1-Amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
CID 138403543
cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403544
cis-(1S,2S)-2-[3-[3-(aminomethyl)-5-fluorophenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403534
(1S,2S,5S)-2-[3-(4-chlorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-[[(1S)-1-cyclopropylethyl]amino]cyclohexane-1-carbonitrile
CID 138403502
(1S,2S)-2-(3-(Isoindolin-5-ylamino)-4-oxo-4,5-dihydro-H-pyrazolo[4,3-c]pyridin-1-yl)cyclohexanecarbonitrile
CID 138403547
cis-(1S,2S)-2-[3-[4-(1-aminocyclobutyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403548
(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
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
cis-(1S,2S)-2-[4-oxo-3-(4-piperidin-4-ylphenyl)imino-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403575
cis-(1S,2S)-2-[3-[[(1R)-1-methyl-2-propan-2-yl-1,3-dihydroisoindol-5-yl]imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403617
cis-(1S,2S)-2-[3-[4-(8-azabicyclo[3.2.1]octan-3-yl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403618

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[3-[4-(aminomethyl)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-[4-(aminomethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile (CID 138403536) is cis-(1S,2S)-2-[3-[4-(aminomethyl)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-[4-(aminomethyl)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-[4-(aminomethyl)phenyl]imino-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\c2ccc(CN)cc2)C2C(=O)N=CC=C21.
What is the InChIKey of cis-(1S,2S)-2-[3-[4-(aminomethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
The InChIKey is QEKFKJKXXYMJNM-HMZVSMPESA-N. The full InChI is InChI=1S/C20H22N6O/c21-11-13-5-7-15(8-6-13)24-19-18-17(9-10-23-20(18)27)26(25-19)16-4-2-1-3-14(16)12-22/h5-10,14,16,18H,1-4,11,21H2,(H,24,25)/t14-,16+,18?/m1/s1.
What are the key properties of cis-(1S,2S)-2-[3-[4-(aminomethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile?
cis-(1S,2S)-2-[3-[4-(aminomethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile has a molecular weight of 362.44 g/mol, XLogP of 2.19, 3 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-[4-(aminomethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).