1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea

C19H17ClN4OS — CID 5064920

About 1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea

1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea (PubChem CID 5064920) has the molecular formula C19H17ClN4OS and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea
• PubChem CID: 5064920
• Molecular Formula: C19H17ClN4OS
• Molecular Weight: 384.89 g/mol
• Exact Mass: 384.08
• IUPAC Name: 1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea
• SMILES: Cc1cccc(-n2nc3c(c2NC(=O)Nc2ccc(Cl)cc2)CSC3)c1
• InChI: InChI=1S/C19H17ClN4OS/c1-12-3-2-4-15(9-12)24-18(16-10-26-11-17(16)23-24)22-19(25)21-14-7-5-13(20)6-8-14/h2-9H,10-11H2,1H3,(H2,21,22,25)
• InChIKey: ZZTSPUBJHFMESB-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.89
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea (CID 5064920) is 1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea is Cc1cccc(-n2nc3c(c2NC(=O)Nc2ccc(Cl)cc2)CSC3)c1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea?

The InChIKey is ZZTSPUBJHFMESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS/c1-12-3-2-4-15(9-12)24-18(16-10-26-11-17(16)23-24)22-19(25)21-14-7-5-13(20)6-8-14/h2-9H,10-11H2,1H3,(H2,21,22,25).

What are the key properties of 1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea?

1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea has a molecular weight of 384.89 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea is sourced from PubChem (CID 5064920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).