3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

C30H32ClN3O2 — CID 19396109

About 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (PubChem CID 19396109) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
• PubChem CID: 19396109
• Molecular Formula: C30H32ClN3O2
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.22
• IUPAC Name: 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
• SMILES: Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1cccc(COc2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C30H32ClN3O2/c1-20-28(21(2)34(33-20)18-22-8-7-11-26(31)17-22)32-29(35)24-10-6-9-23(16-24)19-36-27-14-12-25(13-15-27)30(3,4)5/h6-17H,18-19H2,1-5H3,(H,32,35)
• InChIKey: KBNMACVXONCAHD-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?

The IUPAC name of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (CID 19396109) is 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

What is the SMILES notation for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?

The canonical SMILES for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1cccc(COc2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?

The InChIKey is KBNMACVXONCAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c1-20-28(21(2)34(33-20)18-22-8-7-11-26(31)17-22)32-29(35)24-10-6-9-23(16-24)19-36-27-14-12-25(13-15-27)30(3,4)5/h6-17H,18-19H2,1-5H3,(H,32,35).

What are the key properties of 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?

3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide has a molecular weight of 502.06 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is sourced from PubChem (CID 19396109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).