(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

C18H22N2O4S — CID 9034190

IUPAC(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
SMILESCc1cc(C(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c(C)o1
InChIInChI=1S/C18H22N2O4S/c1-11-9-17(14(4)24-11)18(21)6-5-16-12(2)19-20(13(16)3)15-7-8-25(22,23)10-15/h5-6,9,15H,7-8,10H2,1-4H3/b6-5+/t15-/m1/s1
InChIKeyLHVHXFZHKMARME-LLYBFZRZSA-N
MW362.45 g/mol
LogP2.97
Rot. Bonds4

About (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

(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 (PubChem CID 9034190) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID9034190
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(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
SMILESCc1cc(C(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c(C)o1
InChIInChI=1S/C18H22N2O4S/c1-11-9-17(14(4)24-11)18(21)6-5-16-12(2)19-20(13(16)3)15-7-8-25(22,23)10-15/h5-6,9,15H,7-8,10H2,1-4H3/b6-5+/t15-/m1/s1
InChIKeyLHVHXFZHKMARME-LLYBFZRZSA-N
XLogP2.97
TPSA82.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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

(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-(2,4-dimethoxyphenyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9184736
(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-(3,4-difluorophenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9211914
N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide
CID 9185858
(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
(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-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 8855690
(E)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9336085
ethyl (E)-2-cyano-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 9340776
ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate
CID 51565176
(E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
CID 9211545

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c(C)o1.
What is the InChIKey of (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?
The InChIKey is LHVHXFZHKMARME-LLYBFZRZSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-11-9-17(14(4)24-11)18(21)6-5-16-12(2)19-20(13(16)3)15-7-8-25(22,23)10-15/h5-6,9,15H,7-8,10H2,1-4H3/b6-5+/t15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 362.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 9034190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).