N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide

C21H24N4O4S — CID 55571180

IUPACN-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H24N4O4S/c1-14-12-19(25(24-14)18-10-11-30(28,29)13-18)23-20(26)9-4-15-2-5-16(6-3-15)21(27)22-17-7-8-17/h2-6,9,12,17-18H,7-8,10-11,13H2,1H3,(H,22,27)(H,23,26)/b9-4+
InChIKeyOTHBJRCKFDWZFE-RUDMXATFSA-N
MW428.51 g/mol
LogP2.10
Rot. Bonds6

About N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide

N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide (PubChem CID 55571180) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide
PubChem CID55571180
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H24N4O4S/c1-14-12-19(25(24-14)18-10-11-30(28,29)13-18)23-20(26)9-4-15-2-5-16(6-3-15)21(27)22-17-7-8-17/h2-6,9,12,17-18H,7-8,10-11,13H2,1H3,(H,22,27)(H,23,26)/b9-4+
InChIKeyOTHBJRCKFDWZFE-RUDMXATFSA-N
XLogP2.10
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.10
H-Bond Donors ≤ 52
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-(4-nitrophenyl)prop-2-enamide
CID 51194421
(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
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
(E)-N-[1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazol-5-yl]-3-phenylprop-2-enamide
CID 17015994
4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
CID 39974922
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide
CID 47785451
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 47781441
4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55572849
N-cyclopropyl-4-[(E)-3-[(1-methylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]benzamide
CID 35747688

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide (CID 55571180) is N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide is Cc1cc(NC(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide?
The InChIKey is OTHBJRCKFDWZFE-RUDMXATFSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14-12-19(25(24-14)18-10-11-30(28,29)13-18)23-20(26)9-4-15-2-5-16(6-3-15)21(27)22-17-7-8-17/h2-6,9,12,17-18H,7-8,10-11,13H2,1H3,(H,22,27)(H,23,26)/b9-4+.
What are the key properties of N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide?
N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide has a molecular weight of 428.51 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 55571180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).