1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea

C34H43N5O2 — CID 68824398

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea (PubChem CID 68824398) has the molecular formula C34H43N5O2 and a molecular weight of 553.75 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea
• PubChem CID: 68824398
• Molecular Formula: C34H43N5O2
• Molecular Weight: 553.75 g/mol
• Exact Mass: 553.34
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea
• SMILES: CCCCC#CC(=O)N1CCC(Cc2ccccc2NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)CC1
• InChI: InChI=1S/C34H43N5O2/c1-6-7-8-9-14-32(40)38-21-19-26(20-22-38)23-27-12-10-11-13-29(27)35-33(41)36-31-24-30(34(3,4)5)37-39(31)28-17-15-25(2)16-18-28/h10-13,15-18,24,26H,6-8,19-23H2,1-5H3,(H2,35,36,41)
• InChIKey: GEYVADIYHSQUJZ-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.75
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea (CID 68824398) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea is CCCCC#CC(=O)N1CCC(Cc2ccccc2NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)CC1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea?

The InChIKey is GEYVADIYHSQUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O2/c1-6-7-8-9-14-32(40)38-21-19-26(20-22-38)23-27-12-10-11-13-29(27)35-33(41)36-31-24-30(34(3,4)5)37-39(31)28-17-15-25(2)16-18-28/h10-13,15-18,24,26H,6-8,19-23H2,1-5H3,(H2,35,36,41).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea has a molecular weight of 553.75 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[(1-hept-2-ynoylpiperidin-4-yl)methyl]phenyl]urea is sourced from PubChem (CID 68824398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).