(E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide

C15H17N3O4S — CID 75533906

IUPAC(E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccnn2C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C15H17N3O4S/c1-11-2-3-13(22-11)4-5-15(19)17-14-6-8-16-18(14)12-7-9-23(20,21)10-12/h2-6,8,12H,7,9-10H2,1H3,(H,17,19)/b5-4+
InChIKeyZBRGNOBYDBZBBA-SNAWJCMRSA-N
MW335.39 g/mol
LogP1.80
Rot. Bonds4

About (E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide

(E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide (PubChem CID 75533906) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is (E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
PubChem CID75533906
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name(E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2ccnn2C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C15H17N3O4S/c1-11-2-3-13(22-11)4-5-15(19)17-14-6-8-16-18(14)12-7-9-23(20,21)10-12/h2-6,8,12H,7,9-10H2,1H3,(H,17,19)/b5-4+
InChIKeyZBRGNOBYDBZBBA-SNAWJCMRSA-N
XLogP1.80
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 51194475
N-(2-cyclopentylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 134700952
(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 51194421
(E)-N-(2-cyclopentylpyrazol-3-yl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 134013021
N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide
CID 55571180
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 167967168
(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide
CID 17015994
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide
CID 71993648
1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine
CID 105486942
(E)-3-(5-methylfuran-2-yl)-N-[2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 1291262
(E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 51934358
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 139008471

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide (CID 75533906) is (E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2ccnn2C2CCS(=O)(=O)C2)o1.
What is the InChIKey of (E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide?
The InChIKey is ZBRGNOBYDBZBBA-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-11-2-3-13(22-11)4-5-15(19)17-14-6-8-16-18(14)12-7-9-23(20,21)10-12/h2-6,8,12H,7,9-10H2,1H3,(H,17,19)/b5-4+.
What are the key properties of (E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide?
(E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide has a molecular weight of 335.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 75533906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).