4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide

C22H18Br2N4O — CID 5101007

IUPAC4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide
SMILESCc1cc(-c2cc(NC(=O)c3ccc(Br)cc3)n[nH]2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H18Br2N4O/c1-13-11-19(14(2)28(13)18-9-7-17(24)8-10-18)20-12-21(27-26-20)25-22(29)15-3-5-16(23)6-4-15/h3-12H,1-2H3,(H2,25,26,27,29)
InChIKeyYGORASLRARMNGQ-UHFFFAOYSA-N
MW514.22 g/mol
LogP6.26
Rot. Bonds4

About 4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide

4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide (PubChem CID 5101007) has the molecular formula C22H18Br2N4O and a molecular weight of 514.22 g/mol. Its IUPAC name is 4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide
PubChem CID5101007
Molecular FormulaC22H18Br2N4O
Molecular Weight514.22 g/mol
Exact Mass511.98
IUPAC Name4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide
SMILESCc1cc(-c2cc(NC(=O)c3ccc(Br)cc3)n[nH]2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C22H18Br2N4O/c1-13-11-19(14(2)28(13)18-9-7-17(24)8-10-18)20-12-21(27-26-20)25-22(29)15-3-5-16(23)6-4-15/h3-12H,1-2H3,(H2,25,26,27,29)
InChIKeyYGORASLRARMNGQ-UHFFFAOYSA-N
XLogP6.26
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.22
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
CID 5330996
4-bromo-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 5330993
4-bromo-N-(1,5-dimethylpyrazol-3-yl)benzamide
CID 35761193
4-bromo-N-[5-(1-ethyl-3-methylindol-2-yl)-1H-pyrazol-3-yl]benzamide
CID 53196047
N-(5-methyl-1H-pyrazol-3-yl)-4-pyrrol-1-ylbenzamide
CID 47255659
4-bromo-2-methyl-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 63818565
4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide
CID 2323874
6-bromo-N-[5-(4-methylphenyl)-1H-pyrazol-3-yl]pyridine-3-carboxamide
CID 118716976
4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide
CID 2323868
N-(4-bromo-2-methylphenyl)-4-pyrazol-1-ylbenzamide
CID 71758813
N-(4-bromophenyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 4862154
4-bromo-N-(5-ethyl-1H-pyrazol-3-yl)-2-methylbenzamide
CID 112689151

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide (CID 5101007) is 4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide is Cc1cc(-c2cc(NC(=O)c3ccc(Br)cc3)n[nH]2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide?
The InChIKey is YGORASLRARMNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N4O/c1-13-11-19(14(2)28(13)18-9-7-17(24)8-10-18)20-12-21(27-26-20)25-22(29)15-3-5-16(23)6-4-15/h3-12H,1-2H3,(H2,25,26,27,29).
What are the key properties of 4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide?
4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide has a molecular weight of 514.22 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 5101007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).