1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea

C20H21ClN8S — CID 19445864

About 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea

1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19445864) has the molecular formula C20H21ClN8S and a molecular weight of 440.96 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
• PubChem CID: 19445864
• Molecular Formula: C20H21ClN8S
• Molecular Weight: 440.96 g/mol
• Exact Mass: 440.13
• IUPAC Name: 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
• SMILES: CCn1cc(Cn2cc(NC(=S)Nc3ccn(Cc4ccccc4Cl)n3)cn2)cn1
• InChI: InChI=1S/C20H21ClN8S/c1-2-27-11-15(9-22-27)12-29-14-17(10-23-29)24-20(30)25-19-7-8-28(26-19)13-16-5-3-4-6-18(16)21/h3-11,14H,2,12-13H2,1H3,(H2,24,25,26,30)
• InChIKey: WJUBYOGENCUGSH-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 77.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.96
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?

The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea (CID 19445864) is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea.

What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?

The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is CCn1cc(Cn2cc(NC(=S)Nc3ccn(Cc4ccccc4Cl)n3)cn2)cn1.

What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?

The InChIKey is WJUBYOGENCUGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8S/c1-2-27-11-15(9-22-27)12-29-14-17(10-23-29)24-20(30)25-19-7-8-28(26-19)13-16-5-3-4-6-18(16)21/h3-11,14H,2,12-13H2,1H3,(H2,24,25,26,30).

What are the key properties of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea?

1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 440.96 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).