(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

C24H27ClN6O — CID 138403501

IUPAC(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
SMILESC[C@H](N[C@H]1CC[C@@H](N2N/C(=N\c3ccc(Cl)cc3)C3C(=O)N=CC=C32)[C@H](C#N)C1)C1CC1
InChIInChI=1S/C24H27ClN6O/c1-14(15-2-3-15)28-19-8-9-20(16(12-19)13-26)31-21-10-11-27-24(32)22(21)23(30-31)29-18-6-4-17(25)5-7-18/h4-7,10-11,14-16,19-20,22,28H,2-3,8-9,12H2,1H3,(H,29,30)/t14-,16-,19-,20+,22?/m0/s1
InChIKeyQREVMHPCFOMQOI-RVRPOBJUSA-N
MW450.97 g/mol
LogP3.75
Rot. Bonds5

About (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

(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 (PubChem CID 138403501) has the molecular formula C24H27ClN6O and a molecular weight of 450.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138403501
Molecular FormulaC24H27ClN6O
Molecular Weight450.97 g/mol
Exact Mass450.19
IUPAC Name(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
SMILESC[C@H](N[C@H]1CC[C@@H](N2N/C(=N\c3ccc(Cl)cc3)C3C(=O)N=CC=C32)[C@H](C#N)C1)C1CC1
InChIInChI=1S/C24H27ClN6O/c1-14(15-2-3-15)28-19-8-9-20(16(12-19)13-26)31-21-10-11-27-24(32)22(21)23(30-31)29-18-6-4-17(25)5-7-18/h4-7,10-11,14-16,19-20,22,28H,2-3,8-9,12H2,1H3,(H,29,30)/t14-,16-,19-,20+,22?/m0/s1
InChIKeyQREVMHPCFOMQOI-RVRPOBJUSA-N
XLogP3.75
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
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
(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
N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282204
3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide
CID 123300420
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
(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]prop-2-enamide
CID 137176663

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](N[C@H]1CC[C@@H](N2N/C(=N\c3ccc(Cl)cc3)C3C(=O)N=CC=C32)[C@H](C#N)C1)C1CC1.
What is the InChIKey of (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?
The InChIKey is QREVMHPCFOMQOI-RVRPOBJUSA-N. The full InChI is InChI=1S/C24H27ClN6O/c1-14(15-2-3-15)28-19-8-9-20(16(12-19)13-26)31-21-10-11-27-24(32)22(21)23(30-31)29-18-6-4-17(25)5-7-18/h4-7,10-11,14-16,19-20,22,28H,2-3,8-9,12H2,1H3,(H,29,30)/t14-,16-,19-,20+,22?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 450.97 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138403501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).