(E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

C16H17BrN2O2 — CID 19565262

IUPAC(E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCCCOc1ccc(Br)cc1/C=C/C(=O)c1ccnn1C
InChIInChI=1S/C16H17BrN2O2/c1-3-10-21-16-7-5-13(17)11-12(16)4-6-15(20)14-8-9-18-19(14)2/h4-9,11H,3,10H2,1-2H3/b6-4+
InChIKeyKDJBYUYMSMLUKH-GQCTYLIASA-N
MW349.23 g/mol
LogP3.87
Rot. Bonds6

About (E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

(E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19565262) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19565262
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name(E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCCCOc1ccc(Br)cc1/C=C/C(=O)c1ccnn1C
InChIInChI=1S/C16H17BrN2O2/c1-3-10-21-16-7-5-13(17)11-12(16)4-6-15(20)14-8-9-18-19(14)2/h4-9,11H,3,10H2,1-2H3/b6-4+
InChIKeyKDJBYUYMSMLUKH-GQCTYLIASA-N
XLogP3.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565255
(E)-3-[5-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003827
3-(5-bromo-2-propoxyphenyl)prop-2-en-1-ol
CID 79334203
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567639
2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid
CID 131846401
(E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565201
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
3-(5-bromo-2-propoxyphenyl)prop-2-enal
CID 79330486
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4866840
(E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine
CID 103091541
(E)-3-[5-bromo-2-(2-ethylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 43807972

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 19565262) is (E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is CCCOc1ccc(Br)cc1/C=C/C(=O)c1ccnn1C.
What is the InChIKey of (E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is KDJBYUYMSMLUKH-GQCTYLIASA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-3-10-21-16-7-5-13(17)11-12(16)4-6-15(20)14-8-9-18-19(14)2/h4-9,11H,3,10H2,1-2H3/b6-4+.
What are the key properties of (E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 349.23 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19565262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).