N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide

C25H26BrN5O2 — CID 19404073

About N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19404073) has the molecular formula C25H26BrN5O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19404073
• Molecular Formula: C25H26BrN5O2
• Molecular Weight: 508.42 g/mol
• Exact Mass: 507.13
• IUPAC Name: N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
• SMILES: CC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)n2)cc1
• InChI: InChI=1S/C25H26BrN5O2/c1-25(2,3)19-6-10-22(11-7-19)33-17-30-13-12-23(29-30)24(32)28-21-14-27-31(16-21)15-18-4-8-20(26)9-5-18/h4-14,16H,15,17H2,1-3H3,(H,28,32)
• InChIKey: HNUCQGIDVHAHKO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.42
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide (CID 19404073) is N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide is CC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3cnn(Cc4ccc(Br)cc4)c3)n2)cc1.

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

The InChIKey is HNUCQGIDVHAHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2/c1-25(2,3)19-6-10-22(11-7-19)33-17-30-13-12-23(29-30)24(32)28-21-14-27-31(16-21)15-18-4-8-20(26)9-5-18/h4-14,16H,15,17H2,1-3H3,(H,28,32).

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

N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 508.42 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19404073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).