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

C15H15BrN2O3 — CID 19561063

IUPAC(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c(Br)cnn2C)cc1OC
InChIInChI=1S/C15H15BrN2O3/c1-18-12(11(16)9-17-18)5-6-13(19)10-4-7-14(20-2)15(8-10)21-3/h4-9H,1-3H3/b6-5+
InChIKeyHPJNLOIOVARMFC-AATRIKPKSA-N
MW351.20 g/mol
LogP3.10
Rot. Bonds5

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

(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 19561063) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID19561063
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c(Br)cnn2C)cc1OC
InChIInChI=1S/C15H15BrN2O3/c1-18-12(11(16)9-17-18)5-6-13(19)10-4-7-14(20-2)15(8-10)21-3/h4-9H,1-3H3/b6-5+
InChIKeyHPJNLOIOVARMFC-AATRIKPKSA-N
XLogP3.10
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.10
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-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884918
(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543525
(E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19559414
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(4-bromo-1-methylpyrazol-5-yl)-(4-methoxy-3-methylphenyl)methanone
CID 114641952
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
1-(3,4-dimethoxyphenyl)-3-methoxyprop-2-en-1-one
CID 174439802
1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one
CID 3666180
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19569243
(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644024
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 19561063) is (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2c(Br)cnn2C)cc1OC.
What is the InChIKey of (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is HPJNLOIOVARMFC-AATRIKPKSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-18-12(11(16)9-17-18)5-6-13(19)10-4-7-14(20-2)15(8-10)21-3/h4-9H,1-3H3/b6-5+.
What are the key properties of (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 351.20 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 19561063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).