2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

C21H21BrN4O3 — CID 137070085

IUPAC2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(/N=C/c2c(C)[nH]n(-c3ccc(Br)c(C)c3C)c2=O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C21H21BrN4O3/c1-11-8-16(9-20(12(11)2)26(28)29)23-10-17-15(5)24-25(21(17)27)19-7-6-18(22)13(3)14(19)4/h6-10,24H,1-5H3/b23-10+
InChIKeyNJUWVLXTRAJHJX-AUEPDCJTSA-N
MW457.33 g/mol
LogP5.13
Rot. Bonds4

About 2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 137070085) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID137070085
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(/N=C/c2c(C)[nH]n(-c3ccc(Br)c(C)c3C)c2=O)cc([N+](=O)[O-])c1C
InChIInChI=1S/C21H21BrN4O3/c1-11-8-16(9-20(12(11)2)26(28)29)23-10-17-15(5)24-25(21(17)27)19-7-6-18(22)13(3)14(19)4/h6-10,24H,1-5H3/b23-10+
InChIKeyNJUWVLXTRAJHJX-AUEPDCJTSA-N
XLogP5.13
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.33
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 137070085) is 2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(/N=C/c2c(C)[nH]n(-c3ccc(Br)c(C)c3C)c2=O)cc([N+](=O)[O-])c1C.
What is the InChIKey of 2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is NJUWVLXTRAJHJX-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-11-8-16(9-20(12(11)2)26(28)29)23-10-17-15(5)24-25(21(17)27)19-7-6-18(22)13(3)14(19)4/h6-10,24H,1-5H3/b23-10+.
What are the key properties of 2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 457.33 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dimethylphenyl)-4-[(3,4-dimethyl-5-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 137070085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).