(4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one

C20H16BrF3N2O4 — CID 52942204

IUPAC(4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)c(OC)c1OC
InChIInChI=1S/C20H16BrF3N2O4/c1-28-15-8-7-11(16(29-2)17(15)30-3)9-14-18(20(22,23)24)25-26(19(14)27)13-6-4-5-12(21)10-13/h4-10H,1-3H3/b14-9-
InChIKeyXJHZPWBYOWIKGQ-ZROIWOOFSA-N
MW485.26 g/mol
LogP4.82
Rot. Bonds5

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

(4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one (PubChem CID 52942204) has the molecular formula C20H16BrF3N2O4 and a molecular weight of 485.26 g/mol. Its IUPAC name is (4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one
PubChem CID52942204
Molecular FormulaC20H16BrF3N2O4
Molecular Weight485.26 g/mol
Exact Mass484.02
IUPAC Name(4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)c(OC)c1OC
InChIInChI=1S/C20H16BrF3N2O4/c1-28-15-8-7-11(16(29-2)17(15)30-3)9-14-18(20(22,23)24)25-26(19(14)27)13-6-4-5-12(21)10-13/h4-10H,1-3H3/b14-9-
InChIKeyXJHZPWBYOWIKGQ-ZROIWOOFSA-N
XLogP4.82
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.26
LogP ≤ 54.82
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 (4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one (CID 52942204) is (4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one is COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)c(OC)c1OC.
What is the InChIKey of (4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is XJHZPWBYOWIKGQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H16BrF3N2O4/c1-28-15-8-7-11(16(29-2)17(15)30-3)9-14-18(20(22,23)24)25-26(19(14)27)13-6-4-5-12(21)10-13/h4-10H,1-3H3/b14-9-.
What are the key properties of (4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one?
(4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 485.26 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-bromophenyl)-5-(trifluoromethyl)-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 52942204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).