N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C25H32N4O2 — CID 171140598

About N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 171140598) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• PubChem CID: 171140598
• Molecular Formula: C25H32N4O2
• Molecular Weight: 420.56 g/mol
• Exact Mass: 420.25
• IUPAC Name: N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• SMILES: CCCC1CCc2onc(C(=O)Nc3cnn(Cc4ccc(C(C)(C)C)cc4)c3)c2C1
• InChI: InChI=1S/C25H32N4O2/c1-5-6-17-9-12-22-21(13-17)23(28-31-22)24(30)27-20-14-26-29(16-20)15-18-7-10-19(11-8-18)25(2,3)4/h7-8,10-11,14,16-17H,5-6,9,12-13,15H2,1-4H3,(H,27,30)
• InChIKey: NMIJTFNLFFSKJB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?

The IUPAC name of N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 171140598) is N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

What is the SMILES notation for N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?

The canonical SMILES for N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CCCC1CCc2onc(C(=O)Nc3cnn(Cc4ccc(C(C)(C)C)cc4)c3)c2C1.

What is the InChIKey of N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?

The InChIKey is NMIJTFNLFFSKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-5-6-17-9-12-22-21(13-17)23(28-31-22)24(30)27-20-14-26-29(16-20)15-18-7-10-19(11-8-18)25(2,3)4/h7-8,10-11,14,16-17H,5-6,9,12-13,15H2,1-4H3,(H,27,30).

What are the key properties of N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?

N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]-5-propyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 171140598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).