(Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide

C22H19N3O2S2 — CID 2354216

IUPAC(Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide
SMILESCc1c(NC(=O)/C(=C/c2cccs2)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N3O2S2/c1-15-20(22(27)25(24(15)2)16-8-4-3-5-9-16)23-21(26)18(19-11-7-13-29-19)14-17-10-6-12-28-17/h3-14H,1-2H3,(H,23,26)/b18-14+
InChIKeyOQHNMNBMYYBRQV-NBVRZTHBSA-N
MW421.55 g/mol
LogP4.79
Rot. Bonds5

About (Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide

(Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide (PubChem CID 2354216) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide
PubChem CID2354216
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name(Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide
SMILESCc1c(NC(=O)/C(=C/c2cccs2)c2cccs2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C22H19N3O2S2/c1-15-20(22(27)25(24(15)2)16-8-4-3-5-9-16)23-21(26)18(19-11-7-13-29-19)14-17-10-6-12-28-17/h3-14H,1-2H3,(H,23,26)/b18-14+
InChIKeyOQHNMNBMYYBRQV-NBVRZTHBSA-N
XLogP4.79
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide?
The IUPAC name of (Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide (CID 2354216) is (Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide?
The canonical SMILES for (Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide is Cc1c(NC(=O)/C(=C/c2cccs2)c2cccs2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide?
The InChIKey is OQHNMNBMYYBRQV-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-15-20(22(27)25(24(15)2)16-8-4-3-5-9-16)23-21(26)18(19-11-7-13-29-19)14-17-10-6-12-28-17/h3-14H,1-2H3,(H,23,26)/b18-14+.
What are the key properties of (Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide?
(Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide has a molecular weight of 421.55 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dithiophen-2-ylprop-2-enamide is sourced from PubChem (CID 2354216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).