(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile

C17H17N3O4S — CID 9336085

IUPAC(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C(\C#N)C(=O)c1ccco1
InChIInChI=1S/C17H17N3O4S/c1-11-15(8-13(9-18)17(21)16-4-3-6-24-16)12(2)20(19-11)14-5-7-25(22,23)10-14/h3-4,6,8,14H,5,7,10H2,1-2H3/b13-8+/t14-/m1/s1
InChIKeyUMRJOCGUSUUCKR-MAUPQMMJSA-N
MW359.41 g/mol
LogP2.24
Rot. Bonds4

About (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile

(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile (PubChem CID 9336085) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile
PubChem CID9336085
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C(\C#N)C(=O)c1ccco1
InChIInChI=1S/C17H17N3O4S/c1-11-15(8-13(9-18)17(21)16-4-3-6-24-16)12(2)20(19-11)14-5-7-25(22,23)10-14/h3-4,6,8,14H,5,7,10H2,1-2H3/b13-8+/t14-/m1/s1
InChIKeyUMRJOCGUSUUCKR-MAUPQMMJSA-N
XLogP2.24
TPSA105.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9341471
(E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
CID 9211545
ethyl (E)-2-cyano-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 9340776
[(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
N'-[(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoyl]furan-2-carbohydrazide
CID 9086826
(E)-1-(2-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184847
(E)-1-(2,4-dimethylphenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9211436
(E)-1-(2,5-dimethylfuran-3-yl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9034190
1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 23351977
(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
(E)-1-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9211914

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile (CID 9336085) is (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C(\C#N)C(=O)c1ccco1.
What is the InChIKey of (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile?
The InChIKey is UMRJOCGUSUUCKR-MAUPQMMJSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-11-15(8-13(9-18)17(21)16-4-3-6-24-16)12(2)20(19-11)14-5-7-25(22,23)10-14/h3-4,6,8,14H,5,7,10H2,1-2H3/b13-8+/t14-/m1/s1.
What are the key properties of (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile?
(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile has a molecular weight of 359.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 9336085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).