1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea

C32H39N5O2 — CID 11049675

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea (PubChem CID 11049675) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea
• PubChem CID: 11049675
• Molecular Formula: C32H39N5O2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.31
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCCCC3)c3ccccc23)cc1
• InChI: InChI=1S/C32H39N5O2/c1-23-12-14-24(15-13-23)37-30(22-29(35-37)32(2,3)4)34-31(38)33-27-16-17-28(26-11-7-6-10-25(26)27)39-21-20-36-18-8-5-9-19-36/h6-7,10-17,22H,5,8-9,18-21H2,1-4H3,(H2,33,34,38)
• InChIKey: RTGVWXYTMRGERL-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea (CID 11049675) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCCCC3)c3ccccc23)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea?

The InChIKey is RTGVWXYTMRGERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2/c1-23-12-14-24(15-13-23)37-30(22-29(35-37)32(2,3)4)34-31(38)33-27-16-17-28(26-11-7-6-10-25(26)27)39-21-20-36-18-8-5-9-19-36/h6-7,10-17,22H,5,8-9,18-21H2,1-4H3,(H2,33,34,38).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 525.70 g/mol, XLogP of 7.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-(2-piperidin-1-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 11049675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).