4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide

C15H12Br3N5O — CID 19394637

IUPAC4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)c3n[nH]c(Br)c3Br)n2)cc1
InChIInChI=1S/C15H12Br3N5O/c1-8-2-4-9(5-3-8)6-23-7-10(16)14(22-23)19-15(24)12-11(17)13(18)21-20-12/h2-5,7H,6H2,1H3,(H,20,21)(H,19,22,24)
InChIKeySYTJCGHYNBKVSW-UHFFFAOYSA-N
MW518.01 g/mol
LogP4.50
Rot. Bonds4

About 4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide

4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide (PubChem CID 19394637) has the molecular formula C15H12Br3N5O and a molecular weight of 518.01 g/mol. Its IUPAC name is 4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
PubChem CID19394637
Molecular FormulaC15H12Br3N5O
Molecular Weight518.01 g/mol
Exact Mass514.86
IUPAC Name4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
SMILESCc1ccc(Cn2cc(Br)c(NC(=O)c3n[nH]c(Br)c3Br)n2)cc1
InChIInChI=1S/C15H12Br3N5O/c1-8-2-4-9(5-3-8)6-23-7-10(16)14(22-23)19-15(24)12-11(17)13(18)21-20-12/h2-5,7H,6H2,1H3,(H,20,21)(H,19,22,24)
InChIKeySYTJCGHYNBKVSW-UHFFFAOYSA-N
XLogP4.50
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-dibromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19284303
4,5-dibromo-N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19508541
4-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19284270
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 19394748
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19394532
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide
CID 19394725
(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297149
3-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498244
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzamide
CID 19394721
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19394776
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 17263519
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19347187

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide (CID 19394637) is 4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide is Cc1ccc(Cn2cc(Br)c(NC(=O)c3n[nH]c(Br)c3Br)n2)cc1.
What is the InChIKey of 4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is SYTJCGHYNBKVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br3N5O/c1-8-2-4-9(5-3-8)6-23-7-10(16)14(22-23)19-15(24)12-11(17)13(18)21-20-12/h2-5,7H,6H2,1H3,(H,20,21)(H,19,22,24).
What are the key properties of 4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide?
4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 518.01 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 19394637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).