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

C22H24N6O2S — CID 68881819

IUPAC1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea
SMILESCc1cc(C2=C3C(=O)c4c(NC(=O)NN5CCN(C)CC5)cccc4C3N=N2)c(C)s1
InChIInChI=1S/C22H24N6O2S/c1-12-11-15(13(2)31-12)20-18-19(24-25-20)14-5-4-6-16(17(14)21(18)29)23-22(30)26-28-9-7-27(3)8-10-28/h4-6,11,19H,7-10H2,1-3H3,(H2,23,26,30)
InChIKeyPUVHCDSLSRFMCN-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.76
Rot. Bonds3

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

1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea (PubChem CID 68881819) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea.

Molecular Properties

Compound Name1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea
PubChem CID68881819
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea
SMILESCc1cc(C2=C3C(=O)c4c(NC(=O)NN5CCN(C)CC5)cccc4C3N=N2)c(C)s1
InChIInChI=1S/C22H24N6O2S/c1-12-11-15(13(2)31-12)20-18-19(24-25-20)14-5-4-6-16(17(14)21(18)29)23-22(30)26-28-9-7-27(3)8-10-28/h4-6,11,19H,7-10H2,1-3H3,(H2,23,26,30)
InChIKeyPUVHCDSLSRFMCN-UHFFFAOYSA-N
XLogP3.76
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea?
The IUPAC name of 1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea (CID 68881819) is 1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea.
What is the SMILES notation for 1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea?
The canonical SMILES for 1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea is Cc1cc(C2=C3C(=O)c4c(NC(=O)NN5CCN(C)CC5)cccc4C3N=N2)c(C)s1.
What is the InChIKey of 1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea?
The InChIKey is PUVHCDSLSRFMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-12-11-15(13(2)31-12)20-18-19(24-25-20)14-5-4-6-16(17(14)21(18)29)23-22(30)26-28-9-7-27(3)8-10-28/h4-6,11,19H,7-10H2,1-3H3,(H2,23,26,30).
What are the key properties of 1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea?
1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea has a molecular weight of 436.54 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylthiophen-3-yl)-4-oxo-8bH-indeno[1,2-c]pyrazol-5-yl]-3-(4-methylpiperazin-1-yl)urea is sourced from PubChem (CID 68881819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).