N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide

C21H15Br2Cl2N5O2 — CID 19272400

About N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19272400) has the molecular formula C21H15Br2Cl2N5O2 and a molecular weight of 600.10 g/mol. Its IUPAC name is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19272400
• Molecular Formula: C21H15Br2Cl2N5O2
• Molecular Weight: 600.10 g/mol
• Exact Mass: 596.90
• IUPAC Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br)c1ccn(COc2ccc(Br)cc2)n1
• InChI: InChI=1S/C21H15Br2Cl2N5O2/c22-14-2-5-16(6-3-14)32-12-29-8-7-19(27-29)21(31)26-20-17(23)11-30(28-20)10-13-1-4-15(24)9-18(13)25/h1-9,11H,10,12H2,(H,26,28,31)
• InChIKey: ZUFDUGAFUGMCOZ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.10
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide (CID 19272400) is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br)c1ccn(COc2ccc(Br)cc2)n1.

What is the InChIKey of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is ZUFDUGAFUGMCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2Cl2N5O2/c22-14-2-5-16(6-3-14)32-12-29-8-7-19(27-29)21(31)26-20-17(23)11-30(28-20)10-13-1-4-15(24)9-18(13)25/h1-9,11H,10,12H2,(H,26,28,31).

What are the key properties of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide?

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 600.10 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-bromophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19272400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).