1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea

C28H35ClN4O — CID 57334881

About 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea (PubChem CID 57334881) has the molecular formula C28H35ClN4O and a molecular weight of 479.07 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea.

Molecular Properties

• Compound Name: 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea
• PubChem CID: 57334881
• Molecular Formula: C28H35ClN4O
• Molecular Weight: 479.07 g/mol
• Exact Mass: 478.25
• IUPAC Name: 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea
• SMILES: CC(C)(C)c1ccc2c(c1)CC(NC(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)C2
• InChI: InChI=1S/C28H35ClN4O/c1-27(2,3)20-11-10-18-13-22(14-19(18)12-20)31-26(34)30-17-24-16-25(28(4,5)6)32-33(24)23-9-7-8-21(29)15-23/h7-12,15-16,22H,13-14,17H2,1-6H3,(H2,30,31,34)
• InChIKey: RXECTWUUHDMUIE-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.07
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea?

The IUPAC name of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea (CID 57334881) is 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea.

What is the SMILES notation for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea?

The canonical SMILES for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea is CC(C)(C)c1ccc2c(c1)CC(NC(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)C2.

What is the InChIKey of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea?

The InChIKey is RXECTWUUHDMUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O/c1-27(2,3)20-11-10-18-13-22(14-19(18)12-20)31-26(34)30-17-24-16-25(28(4,5)6)32-33(24)23-9-7-8-21(29)15-23/h7-12,15-16,22H,13-14,17H2,1-6H3,(H2,30,31,34).

What are the key properties of 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea?

1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea has a molecular weight of 479.07 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methyl]-3-(5-tert-butyl-2,3-dihydro-1H-inden-2-yl)urea is sourced from PubChem (CID 57334881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).