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

C21H17BrClN5O3 — CID 19280381

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

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19280381) has the molecular formula C21H17BrClN5O3 and a molecular weight of 502.76 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19280381
• Molecular Formula: C21H17BrClN5O3
• Molecular Weight: 502.76 g/mol
• Exact Mass: 501.02
• IUPAC Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccn(COc2ccc(Cl)cc2)n1
• InChI: InChI=1S/C21H17BrClN5O3/c22-15-1-5-18(6-2-15)31-14-28-12-17(11-24-28)25-21(29)20-9-10-27(26-20)13-30-19-7-3-16(23)4-8-19/h1-12H,13-14H2,(H,25,29)
• InChIKey: QUKKDFJXAPCCLT-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.76
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19280381) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide.

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

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

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

The InChIKey is QUKKDFJXAPCCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN5O3/c22-15-1-5-18(6-2-15)31-14-28-12-17(11-24-28)25-21(29)20-9-10-27(26-20)13-30-19-7-3-16(23)4-8-19/h1-12H,13-14H2,(H,25,29).

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

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 502.76 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19280381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).