(1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile

C21H22ClFN6O — CID 138403505

IUPAC(1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile
SMILESCN(C)[C@H]1CC[C@H](N2N/C(=N\c3ccc(Cl)c(F)c3)C3C(=O)N=CC=C32)[C@@H](C#N)C1
InChIInChI=1S/C21H22ClFN6O/c1-28(2)14-4-6-17(12(9-14)11-24)29-18-7-8-25-21(30)19(18)20(27-29)26-13-3-5-15(22)16(23)10-13/h3,5,7-8,10,12,14,17,19H,4,6,9H2,1-2H3,(H,26,27)/t12-,14+,17+,19?/m1/s1
InChIKeySOGGQBMIZZRRNJ-BDORVZHGSA-N
MW428.90 g/mol
LogP3.06
Rot. Bonds3

About (1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile

(1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile (PubChem CID 138403505) has the molecular formula C21H22ClFN6O and a molecular weight of 428.90 g/mol. Its IUPAC name is (1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile
PubChem CID138403505
Molecular FormulaC21H22ClFN6O
Molecular Weight428.90 g/mol
Exact Mass428.15
IUPAC Name(1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile
SMILESCN(C)[C@H]1CC[C@H](N2N/C(=N\c3ccc(Cl)c(F)c3)C3C(=O)N=CC=C32)[C@@H](C#N)C1
InChIInChI=1S/C21H22ClFN6O/c1-28(2)14-4-6-17(12(9-14)11-24)29-18-7-8-25-21(30)19(18)20(27-29)26-13-3-5-15(22)16(23)10-13/h3,5,7-8,10,12,14,17,19H,4,6,9H2,1-2H3,(H,26,27)/t12-,14+,17+,19?/m1/s1
InChIKeySOGGQBMIZZRRNJ-BDORVZHGSA-N
XLogP3.06
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile with MolForge

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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
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,5R)-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 138403500
(1R,2R,5R)-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 138403503
(1R,2R,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 138403501
3-Amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide
CID 123323691
3-Amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide
CID 123840931
3-Amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide
CID 123856070

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile?
The IUPAC name of (1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile (CID 138403505) is (1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for (1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for (1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile is CN(C)[C@H]1CC[C@H](N2N/C(=N\c3ccc(Cl)c(F)c3)C3C(=O)N=CC=C32)[C@@H](C#N)C1.
What is the InChIKey of (1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile?
The InChIKey is SOGGQBMIZZRRNJ-BDORVZHGSA-N. The full InChI is InChI=1S/C21H22ClFN6O/c1-28(2)14-4-6-17(12(9-14)11-24)29-18-7-8-25-21(30)19(18)20(27-29)26-13-3-5-15(22)16(23)10-13/h3,5,7-8,10,12,14,17,19H,4,6,9H2,1-2H3,(H,26,27)/t12-,14+,17+,19?/m1/s1.
What are the key properties of (1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile?
(1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile has a molecular weight of 428.90 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 138403505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).