1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea

C29H35N5O3 — CID 118194941

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea (PubChem CID 118194941) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea
• PubChem CID: 118194941
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc3c(c2)CN(C(=O)C2CCOCC2)C3)cc1
• InChI: InChI=1S/C29H35N5O3/c1-19-5-9-24(10-6-19)34-26(16-25(32-34)29(2,3)4)31-28(36)30-23-8-7-21-17-33(18-22(21)15-23)27(35)20-11-13-37-14-12-20/h5-10,15-16,20H,11-14,17-18H2,1-4H3,(H2,30,31,36)
• InChIKey: VTYMXEWQPNQWBZ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	5.39
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-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea (CID 118194941) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc3c(c2)CN(C(=O)C2CCOCC2)C3)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea?

The InChIKey is VTYMXEWQPNQWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-19-5-9-24(10-6-19)34-26(16-25(32-34)29(2,3)4)31-28(36)30-23-8-7-21-17-33(18-22(21)15-23)27(35)20-11-13-37-14-12-20/h5-10,15-16,20H,11-14,17-18H2,1-4H3,(H2,30,31,36).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea has a molecular weight of 501.63 g/mol, XLogP of 5.39, 4 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-[2-(oxane-4-carbonyl)-1,3-dihydroisoindol-5-yl]urea is sourced from PubChem (CID 118194941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).