(E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide

C19H25ClN4O3S — CID 11934444

IUPAC(E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C(\C#N)C(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C19H25ClN4O3S/c1-12-5-3-4-6-17(12)22-19(25)14(10-21)9-16-13(2)23-24(18(16)20)15-7-8-28(26,27)11-15/h9,12,15,17H,3-8,11H2,1-2H3,(H,22,25)/b14-9+/t12-,15+,17-/m0/s1
InChIKeyVPESISXSIPANIY-WMHCPZOOSA-N
MW424.95 g/mol
LogP2.81
Rot. Bonds4

About (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide

(E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide (PubChem CID 11934444) has the molecular formula C19H25ClN4O3S and a molecular weight of 424.95 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
PubChem CID11934444
Molecular FormulaC19H25ClN4O3S
Molecular Weight424.95 g/mol
Exact Mass424.13
IUPAC Name(E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C(\C#N)C(=O)N[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C19H25ClN4O3S/c1-12-5-3-4-6-17(12)22-19(25)14(10-21)9-16-13(2)23-24(18(16)20)15-7-8-28(26,27)11-15/h9,12,15,17H,3-8,11H2,1-2H3,(H,22,25)/b14-9+/t12-,15+,17-/m0/s1
InChIKeyVPESISXSIPANIY-WMHCPZOOSA-N
XLogP2.81
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-2-cyano-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 9340776
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275638
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275640
(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
CID 9366741
(E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
CID 9211545
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide
CID 8963724
(4-amino-3-cyano-2-oxopent-3-enyl) 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 4831645
(E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275650
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7481078
(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8832902
[(2S)-1-methoxypropan-2-yl] (E)-2-cyano-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 9340877
(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9341471

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide (CID 11934444) is (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C(\C#N)C(=O)N[C@H]1CCCC[C@@H]1C.
What is the InChIKey of (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
The InChIKey is VPESISXSIPANIY-WMHCPZOOSA-N. The full InChI is InChI=1S/C19H25ClN4O3S/c1-12-5-3-4-6-17(12)22-19(25)14(10-21)9-16-13(2)23-24(18(16)20)15-7-8-28(26,27)11-15/h9,12,15,17H,3-8,11H2,1-2H3,(H,22,25)/b14-9+/t12-,15+,17-/m0/s1.
What are the key properties of (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide?
(E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide has a molecular weight of 424.95 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 11934444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).