2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

C17H12BrClN4O3 — CID 135628530

IUPAC2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H12BrClN4O3/c1-10-14(9-20-16-7-6-13(23(25)26)8-15(16)19)17(24)22(21-10)12-4-2-11(18)3-5-12/h2-9,21H,1H3/b20-9+
InChIKeyJNEBKYLOAKMGLW-AWQFTUOYSA-N
MW435.67 g/mol
LogP4.55
Rot. Bonds4

About 2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135628530) has the molecular formula C17H12BrClN4O3 and a molecular weight of 435.67 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID135628530
Molecular FormulaC17H12BrClN4O3
Molecular Weight435.67 g/mol
Exact Mass433.98
IUPAC Name2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H12BrClN4O3/c1-10-14(9-20-16-7-6-13(23(25)26)8-15(16)19)17(24)22(21-10)12-4-2-11(18)3-5-12/h2-9,21H,1H3/b20-9+
InChIKeyJNEBKYLOAKMGLW-AWQFTUOYSA-N
XLogP4.55
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.67
LogP ≤ 54.55
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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Related Compounds

5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
2-(4-chlorophenyl)-5-methyl-4-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]-1H-pyrazol-3-one
CID 135635044
4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 687874
5-bromo-6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethylbenzimidazol-2-one
CID 137074703
2-(4-chlorophenyl)-4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5-methyl-1H-pyrazol-3-one
CID 3644709
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
5-[[2-(4-chloro-3-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 137073540
5-methyl-4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135411322
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
6-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-methylbenzo[de]isoquinoline-1,3-dione
CID 3099949
5-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]isoindole-1,3-dione
CID 5191845
5-methyl-2-(4-nitrophenyl)-4-(2-phenylethyliminomethyl)-1H-pyrazol-3-one
CID 3517004

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 135628530) is 2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1/C=N/c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is JNEBKYLOAKMGLW-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H12BrClN4O3/c1-10-14(9-20-16-7-6-13(23(25)26)8-15(16)19)17(24)22(21-10)12-4-2-11(18)3-5-12/h2-9,21H,1H3/b20-9+.
What are the key properties of 2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 435.67 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[(2-chloro-4-nitrophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135628530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).