1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea

C31H38N6O2 — CID 18449824

About 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea

1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea (PubChem CID 18449824) has the molecular formula C31H38N6O2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
• PubChem CID: 18449824
• Molecular Formula: C31H38N6O2
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.31
• IUPAC Name: 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
• SMILES: CN1CCN(CCOc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)c2)CC1
• InChI: InChI=1S/C31H38N6O2/c1-31(2,3)28-22-29(33-30(38)32-27-14-7-10-23-9-5-6-13-26(23)27)37(34-28)24-11-8-12-25(21-24)39-20-19-36-17-15-35(4)16-18-36/h5-14,21-22H,15-20H2,1-4H3,(H2,32,33,38)
• InChIKey: MORNRYCVIVCILA-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?

The IUPAC name of 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea (CID 18449824) is 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?

The canonical SMILES for 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea is CN1CCN(CCOc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3cccc4ccccc34)c2)CC1.

What is the InChIKey of 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?

The InChIKey is MORNRYCVIVCILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2/c1-31(2,3)28-22-29(33-30(38)32-27-14-7-10-23-9-5-6-13-26(23)27)37(34-28)24-11-8-12-25(21-24)39-20-19-36-17-15-35(4)16-18-36/h5-14,21-22H,15-20H2,1-4H3,(H2,32,33,38).

What are the key properties of 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?

1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea has a molecular weight of 526.69 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 18449824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).