3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide

C30H29BrFN5O — CID 19287426

About 3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide

3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 19287426) has the molecular formula C30H29BrFN5O and a molecular weight of 574.50 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
• PubChem CID: 19287426
• Molecular Formula: C30H29BrFN5O
• Molecular Weight: 574.50 g/mol
• Exact Mass: 573.15
• IUPAC Name: 3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccccc2F)cc1Br)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C30H29BrFN5O/c31-25-18-36(16-22-6-4-5-9-26(22)32)35-28(25)33-29(38)24-17-37(23-7-2-1-3-8-23)34-27(24)30-13-19-10-20(14-30)12-21(11-19)15-30/h1-9,17-21H,10-16H2,(H,33,35,38)
• InChIKey: YPGPSLZRDMWZCG-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide?

The IUPAC name of 3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide (CID 19287426) is 3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide?

The canonical SMILES for 3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide is O=C(Nc1nn(Cc2ccccc2F)cc1Br)c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide?

The InChIKey is YPGPSLZRDMWZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrFN5O/c31-25-18-36(16-22-6-4-5-9-26(22)32)35-28(25)33-29(38)24-17-37(23-7-2-1-3-8-23)34-27(24)30-13-19-10-20(14-30)12-21(11-19)15-30/h1-9,17-21H,10-16H2,(H,33,35,38).

What are the key properties of 3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide?

3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 574.50 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-adamantyl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 19287426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).