1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea

C17H15N5O2S — CID 68882248

IUPAC1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea
SMILESCN(C)NC(=O)Nc1cccc2c1C(=O)C1=C(c3ccsc3)N=NC12
InChIInChI=1S/C17H15N5O2S/c1-22(2)21-17(24)18-11-5-3-4-10-12(11)16(23)13-14(19-20-15(10)13)9-6-7-25-8-9/h3-8,15H,1-2H3,(H2,18,21,24)
InChIKeyXCZPQMXTVKQRLY-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.46
Rot. Bonds3

About 1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea

1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea (PubChem CID 68882248) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea.

Molecular Properties

Compound Name1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea
PubChem CID68882248
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea
SMILESCN(C)NC(=O)Nc1cccc2c1C(=O)C1=C(c3ccsc3)N=NC12
InChIInChI=1S/C17H15N5O2S/c1-22(2)21-17(24)18-11-5-3-4-10-12(11)16(23)13-14(19-20-15(10)13)9-6-7-25-8-9/h3-8,15H,1-2H3,(H2,18,21,24)
InChIKeyXCZPQMXTVKQRLY-UHFFFAOYSA-N
XLogP3.46
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea?
The IUPAC name of 1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea (CID 68882248) is 1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea.
What is the SMILES notation for 1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea?
The canonical SMILES for 1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea is CN(C)NC(=O)Nc1cccc2c1C(=O)C1=C(c3ccsc3)N=NC12.
What is the InChIKey of 1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea?
The InChIKey is XCZPQMXTVKQRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-22(2)21-17(24)18-11-5-3-4-10-12(11)16(23)13-14(19-20-15(10)13)9-6-7-25-8-9/h3-8,15H,1-2H3,(H2,18,21,24).
What are the key properties of 1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea?
1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea has a molecular weight of 353.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-(4-oxo-3-thiophen-3-yl-8bH-indeno[1,2-c]pyrazol-5-yl)urea is sourced from PubChem (CID 68882248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).