1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea

C26H27N5O — CID 58851367

About 1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea

1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea (PubChem CID 58851367) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea
• PubChem CID: 58851367
• Molecular Formula: C26H27N5O
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.22
• IUPAC Name: 1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc3c(c2)NCC3)n1
• InChI: InChI=1S/C26H27N5O/c1-26(2,3)23-16-24(31(30-23)19-12-11-18-13-14-27-22(18)15-19)29-25(32)28-21-10-6-8-17-7-4-5-9-20(17)21/h4-12,15-16,27H,13-14H2,1-3H3,(H2,28,29,32)
• InChIKey: LCKNENIJCOQDHN-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 70.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea?

The IUPAC name of 1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea (CID 58851367) is 1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea.

What is the SMILES notation for 1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea?

The canonical SMILES for 1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea is CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc3c(c2)NCC3)n1.

What is the InChIKey of 1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea?

The InChIKey is LCKNENIJCOQDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-26(2,3)23-16-24(31(30-23)19-12-11-18-13-14-27-22(18)15-19)29-25(32)28-21-10-6-8-17-7-4-5-9-20(17)21/h4-12,15-16,27H,13-14H2,1-3H3,(H2,28,29,32).

What are the key properties of 1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea?

1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea has a molecular weight of 425.54 g/mol, XLogP of 5.93, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(2,3-dihydro-1H-indol-6-yl)pyrazol-5-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 58851367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).