(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide

C17H18N4O5S — CID 51194421

IUPAC(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H18N4O5S/c1-12-10-16(20(19-12)15-8-9-27(25,26)11-15)18-17(22)7-4-13-2-5-14(6-3-13)21(23)24/h2-7,10,15H,8-9,11H2,1H3,(H,18,22)/b7-4+
InChIKeyBMDVCMDAVMTUIN-QPJJXVBHSA-N
MW390.42 g/mol
LogP2.11
Rot. Bonds5

About (E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 51194421) has the molecular formula C17H18N4O5S and a molecular weight of 390.42 g/mol. Its IUPAC name is (E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID51194421
Molecular FormulaC17H18N4O5S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H18N4O5S/c1-12-10-16(20(19-12)15-8-9-27(25,26)11-15)18-17(22)7-4-13-2-5-14(6-3-13)21(23)24/h2-7,10,15H,8-9,11H2,1H3,(H,18,22)/b7-4+
InChIKeyBMDVCMDAVMTUIN-QPJJXVBHSA-N
XLogP2.11
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide
CID 55571180
(E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 51934358
(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 51194475
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 55519678
(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)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55571632
(E)-3-(4-fluorophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519162
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-phenylprop-2-enamide
CID 55519781
(E)-3-(4-acetamidophenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55520007
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
CID 39974922

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide (CID 51194421) is (E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of (E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is BMDVCMDAVMTUIN-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H18N4O5S/c1-12-10-16(20(19-12)15-8-9-27(25,26)11-15)18-17(22)7-4-13-2-5-14(6-3-13)21(23)24/h2-7,10,15H,8-9,11H2,1H3,(H,18,22)/b7-4+.
What are the key properties of (E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 390.42 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 51194421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).