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

C18H19N3O4S — CID 9366741

IUPAC(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C(\C#N)C(=O)c1ccoc1C
InChIInChI=1S/C18H19N3O4S/c1-11-17(8-14(9-19)18(22)16-4-6-25-13(16)3)12(2)21(20-11)15-5-7-26(23,24)10-15/h4,6,8,15H,5,7,10H2,1-3H3/b14-8+/t15-/m1/s1
InChIKeyASXDMORODLPQOD-UJMHRVFCSA-N
MW373.43 g/mol
LogP2.55
Rot. Bonds4

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

(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile (PubChem CID 9366741) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
PubChem CID9366741
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C(\C#N)C(=O)c1ccoc1C
InChIInChI=1S/C18H19N3O4S/c1-11-17(8-14(9-19)18(22)16-4-6-25-13(16)3)12(2)21(20-11)15-5-7-26(23,24)10-15/h4,6,8,15H,5,7,10H2,1-3H3/b14-8+/t15-/m1/s1
InChIKeyASXDMORODLPQOD-UJMHRVFCSA-N
XLogP2.55
TPSA105.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.55
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-(furan-2-carbonyl)prop-2-enenitrile
CID 9336085
(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-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9341471
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-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9359482
(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
(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-chlorophenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184847
(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
1-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 23351977

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile (CID 9366741) is (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-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-(2-methylfuran-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C(\C#N)C(=O)c1ccoc1C.
What is the InChIKey of (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile?
The InChIKey is ASXDMORODLPQOD-UJMHRVFCSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-11-17(8-14(9-19)18(22)16-4-6-25-13(16)3)12(2)21(20-11)15-5-7-26(23,24)10-15/h4,6,8,15H,5,7,10H2,1-3H3/b14-8+/t15-/m1/s1.
What are the key properties of (E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile?
(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(2-methylfuran-3-carbonyl)prop-2-enenitrile has a molecular weight of 373.43 g/mol, XLogP of 2.55, 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-(2-methylfuran-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 9366741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).