1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea

C21H29N9OS — CID 19445725

About 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea

1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea (PubChem CID 19445725) has the molecular formula C21H29N9OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea.

Molecular Properties

• Compound Name: 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
• PubChem CID: 19445725
• Molecular Formula: C21H29N9OS
• Molecular Weight: 455.59 g/mol
• Exact Mass: 455.22
• IUPAC Name: 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
• SMILES: CCn1ncc(Cn2cc(NC(=S)Nc3cnn(C)c3C(=O)N3CCCCC3)cn2)c1C
• InChI: InChI=1S/C21H29N9OS/c1-4-30-15(2)16(10-24-30)13-29-14-17(11-23-29)25-21(32)26-18-12-22-27(3)19(18)20(31)28-8-6-5-7-9-28/h10-12,14H,4-9,13H2,1-3H3,(H2,25,26,32)
• InChIKey: JIYWTDLFCZNTGR-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 97.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.59
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea?

The IUPAC name of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea (CID 19445725) is 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea.

What is the SMILES notation for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea?

The canonical SMILES for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea is CCn1ncc(Cn2cc(NC(=S)Nc3cnn(C)c3C(=O)N3CCCCC3)cn2)c1C.

What is the InChIKey of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea?

The InChIKey is JIYWTDLFCZNTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9OS/c1-4-30-15(2)16(10-24-30)13-29-14-17(11-23-29)25-21(32)26-18-12-22-27(3)19(18)20(31)28-8-6-5-7-9-28/h10-12,14H,4-9,13H2,1-3H3,(H2,25,26,32).

What are the key properties of 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea?

1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea has a molecular weight of 455.59 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).