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

C18H17N5O2S — CID 68881899

IUPAC1-(dimethylamino)-3-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea
SMILESCc1ccc(C2=C3C(=O)c4c(NC(=O)NN(C)C)cccc4C3N=N2)s1
InChIInChI=1S/C18H17N5O2S/c1-9-7-8-12(26-9)16-14-15(20-21-16)10-5-4-6-11(13(10)17(14)24)19-18(25)22-23(2)3/h4-8,15H,1-3H3,(H2,19,22,25)
InChIKeyJJLZFOVKVDGVQW-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.77
Rot. Bonds3

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

1-(dimethylamino)-3-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea (PubChem CID 68881899) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-(dimethylamino)-3-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea
PubChem CID68881899
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name1-(dimethylamino)-3-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea
SMILESCc1ccc(C2=C3C(=O)c4c(NC(=O)NN(C)C)cccc4C3N=N2)s1
InChIInChI=1S/C18H17N5O2S/c1-9-7-8-12(26-9)16-14-15(20-21-16)10-5-4-6-11(13(10)17(14)24)19-18(25)22-23(2)3/h4-8,15H,1-3H3,(H2,19,22,25)
InChIKeyJJLZFOVKVDGVQW-UHFFFAOYSA-N
XLogP3.77
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.77
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-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea?
The IUPAC name of 1-(dimethylamino)-3-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea (CID 68881899) is 1-(dimethylamino)-3-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea.
What is the SMILES notation for 1-(dimethylamino)-3-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea?
The canonical SMILES for 1-(dimethylamino)-3-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea is Cc1ccc(C2=C3C(=O)c4c(NC(=O)NN(C)C)cccc4C3N=N2)s1.
What is the InChIKey of 1-(dimethylamino)-3-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea?
The InChIKey is JJLZFOVKVDGVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-9-7-8-12(26-9)16-14-15(20-21-16)10-5-4-6-11(13(10)17(14)24)19-18(25)22-23(2)3/h4-8,15H,1-3H3,(H2,19,22,25).
What are the key properties of 1-(dimethylamino)-3-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea?
1-(dimethylamino)-3-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea has a molecular weight of 367.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[3-(5-methylthiophen-2-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]urea is sourced from PubChem (CID 68881899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).