(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

C17H19BrN2O3 — CID 60602877

IUPAC(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2cnn(C(C)C)c2)cc1OC
InChIInChI=1S/C17H19BrN2O3/c1-11(2)20-10-13(9-19-20)15(21)6-5-12-7-16(22-3)17(23-4)8-14(12)18/h5-11H,1-4H3/b6-5+
InChIKeyMGWYMYKQVABQPI-AATRIKPKSA-N
MW379.25 g/mol
LogP4.14
Rot. Bonds6

About (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 60602877) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID60602877
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESCOc1cc(Br)c(/C=C/C(=O)c2cnn(C(C)C)c2)cc1OC
InChIInChI=1S/C17H19BrN2O3/c1-11(2)20-10-13(9-19-20)15(21)6-5-12-7-16(22-3)17(23-4)8-14(12)18/h5-11H,1-4H3/b6-5+
InChIKeyMGWYMYKQVABQPI-AATRIKPKSA-N
XLogP4.14
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluoro-4-methoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603130
(E)-1-(1-methylpyrazol-4-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19543246
(E)-3-(4-bromophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60603195
3-(2,4-difluorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877974
(E)-3-[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602835
(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 6000582
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
(E)-3-(2,3-dichlorophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 60602904
3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide
CID 131848176
3-(2-nitrophenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877915
3-(3-ethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 75941482
3-(3-ethoxy-4-hydroxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76878025

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 60602877) is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is COc1cc(Br)c(/C=C/C(=O)c2cnn(C(C)C)c2)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is MGWYMYKQVABQPI-AATRIKPKSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c1-11(2)20-10-13(9-19-20)15(21)6-5-12-7-16(22-3)17(23-4)8-14(12)18/h5-11H,1-4H3/b6-5+.
What are the key properties of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 379.25 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 60602877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).