[2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

C20H16Br2N4O4 — CID 6872217

IUPAC[2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)c2cc(C)[nH]n2)c1
InChIInChI=1S/C20H16Br2N4O4/c1-11-6-17(25-24-11)19(27)26-23-10-13-7-14(21)9-16(22)18(13)30-20(28)12-4-3-5-15(8-12)29-2/h3-10H,1-2H3,(H,24,25)(H,26,27)/b23-10+
InChIKeyIIGUEBRRJNVEPH-AUEPDCJTSA-N
MW536.18 g/mol
LogP4.23
Rot. Bonds6

About [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

[2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 6872217) has the molecular formula C20H16Br2N4O4 and a molecular weight of 536.18 g/mol. Its IUPAC name is [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
PubChem CID6872217
Molecular FormulaC20H16Br2N4O4
Molecular Weight536.18 g/mol
Exact Mass533.95
IUPAC Name[2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)c2cc(C)[nH]n2)c1
InChIInChI=1S/C20H16Br2N4O4/c1-11-6-17(25-24-11)19(27)26-23-10-13-7-14(21)9-16(22)18(13)30-20(28)12-4-3-5-15(8-12)29-2/h3-10H,1-2H3,(H,24,25)(H,26,27)/b23-10+
InChIKeyIIGUEBRRJNVEPH-AUEPDCJTSA-N
XLogP4.23
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.18
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 6872217) is [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)c2cc(C)[nH]n2)c1.
What is the InChIKey of [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The InChIKey is IIGUEBRRJNVEPH-AUEPDCJTSA-N. The full InChI is InChI=1S/C20H16Br2N4O4/c1-11-6-17(25-24-11)19(27)26-23-10-13-7-14(21)9-16(22)18(13)30-20(28)12-4-3-5-15(8-12)29-2/h3-10H,1-2H3,(H,24,25)(H,26,27)/b23-10+.
What are the key properties of [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
[2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate has a molecular weight of 536.18 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(E)-[(5-methyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 6872217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).