(4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one

C20H19BrN2O4 — CID 6525558

IUPAC(4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)cc(OC)c1OC
InChIInChI=1S/C20H19BrN2O4/c1-12-16(20(24)23(22-12)15-7-5-14(21)6-8-15)9-13-10-17(25-2)19(27-4)18(11-13)26-3/h5-11H,1-4H3/b16-9+
InChIKeyDJJORHKATGMRML-CXUHLZMHSA-N
MW431.29 g/mol
LogP4.28
Rot. Bonds5

About (4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one

(4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one (PubChem CID 6525558) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is (4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
PubChem CID6525558
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name(4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)cc(OC)c1OC
InChIInChI=1S/C20H19BrN2O4/c1-12-16(20(24)23(22-12)15-7-5-14(21)6-8-15)9-13-10-17(25-2)19(27-4)18(11-13)26-3/h5-11H,1-4H3/b16-9+
InChIKeyDJJORHKATGMRML-CXUHLZMHSA-N
XLogP4.28
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one (CID 6525558) is (4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)N=C2C)cc(OC)c1OC.
What is the InChIKey of (4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is DJJORHKATGMRML-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-12-16(20(24)23(22-12)15-7-5-14(21)6-8-15)9-13-10-17(25-2)19(27-4)18(11-13)26-3/h5-11H,1-4H3/b16-9+.
What are the key properties of (4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
(4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 431.29 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-bromophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 6525558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).