1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide

C26H28ClN5O2 — CID 19284121

About 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide

1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19284121) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19284121
• Molecular Formula: C26H28ClN5O2
• Molecular Weight: 478.00 g/mol
• Exact Mass: 477.19
• IUPAC Name: 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)nn1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C26H28ClN5O2/c1-18-15-24(30-32(18)16-19-5-9-21(27)10-6-19)28-25(33)23-13-14-31(29-23)17-34-22-11-7-20(8-12-22)26(2,3)4/h5-15H,16-17H2,1-4H3,(H,28,30,33)
• InChIKey: QCUXQKNJDKBDMJ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.00
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide (CID 19284121) is 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide is Cc1cc(NC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)nn1Cc1ccc(Cl)cc1.

What is the InChIKey of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide?

The InChIKey is QCUXQKNJDKBDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-18-15-24(30-32(18)16-19-5-9-21(27)10-6-19)28-25(33)23-13-14-31(29-23)17-34-22-11-7-20(8-12-22)26(2,3)4/h5-15H,16-17H2,1-4H3,(H,28,30,33).

What are the key properties of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide?

1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 478.00 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19284121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).