(4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one

C18H12BrN3O5 — CID 6525484

IUPAC(4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H12BrN3O5/c1-10-14(18(23)21(20-10)13-4-2-3-12(19)7-13)5-11-6-16-17(27-9-26-16)8-15(11)22(24)25/h2-8H,9H2,1H3/b14-5+
InChIKeyLIPWXGICRCVDJQ-LHHJGKSTSA-N
MW430.21 g/mol
LogP3.89
Rot. Bonds3

About (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one

(4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one (PubChem CID 6525484) has the molecular formula C18H12BrN3O5 and a molecular weight of 430.21 g/mol. Its IUPAC name is (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one
PubChem CID6525484
Molecular FormulaC18H12BrN3O5
Molecular Weight430.21 g/mol
Exact Mass429.00
IUPAC Name(4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H12BrN3O5/c1-10-14(18(23)21(20-10)13-4-2-3-12(19)7-13)5-11-6-16-17(27-9-26-16)8-15(11)22(24)25/h2-8H,9H2,1H3/b14-5+
InChIKeyLIPWXGICRCVDJQ-LHHJGKSTSA-N
XLogP3.89
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one (CID 6525484) is (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one is CC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one?
The InChIKey is LIPWXGICRCVDJQ-LHHJGKSTSA-N. The full InChI is InChI=1S/C18H12BrN3O5/c1-10-14(18(23)21(20-10)13-4-2-3-12(19)7-13)5-11-6-16-17(27-9-26-16)8-15(11)22(24)25/h2-8H,9H2,1H3/b14-5+.
What are the key properties of (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one?
(4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one has a molecular weight of 430.21 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-bromophenyl)-5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]pyrazol-3-one is sourced from PubChem (CID 6525484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).