N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide

C18H15Br2N7O2 — CID 19271887

About N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19271887) has the molecular formula C18H15Br2N7O2 and a molecular weight of 521.17 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide
• PubChem CID: 19271887
• Molecular Formula: C18H15Br2N7O2
• Molecular Weight: 521.17 g/mol
• Exact Mass: 518.97
• IUPAC Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccn(Cn2cc(Br)cn2)n1
• InChI: InChI=1S/C18H15Br2N7O2/c19-13-1-3-16(4-2-13)29-12-27-10-15(8-22-27)23-18(28)17-5-6-25(24-17)11-26-9-14(20)7-21-26/h1-10H,11-12H2,(H,23,28)
• InChIKey: CCGYBEBXXCJCMO-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 91.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.17
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19271887) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide is O=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccn(Cn2cc(Br)cn2)n1.

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

The InChIKey is CCGYBEBXXCJCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N7O2/c19-13-1-3-16(4-2-13)29-12-27-10-15(8-22-27)23-18(28)17-5-6-25(24-17)11-26-9-14(20)7-21-26/h1-10H,11-12H2,(H,23,28).

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

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 521.17 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).