(E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

C11H9BrN2OS — CID 19565201

IUPAC(E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1C(=O)/C=C/c1cc(Br)cs1
InChIInChI=1S/C11H9BrN2OS/c1-14-10(4-5-13-14)11(15)3-2-9-6-8(12)7-16-9/h2-7H,1H3/b3-2+
InChIKeyNVQOAQGMAJNJCR-NSCUHMNNSA-N
MW297.18 g/mol
LogP3.14
Rot. Bonds3

About (E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

(E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19565201) has the molecular formula C11H9BrN2OS and a molecular weight of 297.18 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19565201
Molecular FormulaC11H9BrN2OS
Molecular Weight297.18 g/mol
Exact Mass295.96
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
SMILESCn1nccc1C(=O)/C=C/c1cc(Br)cs1
InChIInChI=1S/C11H9BrN2OS/c1-14-10(4-5-13-14)11(15)3-2-9-6-8(12)7-16-9/h2-7H,1H3/b3-2+
InChIKeyNVQOAQGMAJNJCR-NSCUHMNNSA-N
XLogP3.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 53.14
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-(4-bromothiophen-2-yl)-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543518
(E)-3-(2,5-dimethylpyrazol-3-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565225
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565255
(E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565262
N-[(4-bromothiophen-2-yl)methyl]-2-methylpyrazole-3-carboxamide
CID 62299080
3-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 4866840
(E)-3-(4-bromothiophen-2-yl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8833095
(E)-3-[4-(diethylamino)phenyl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565142
1-(2-methylpyrazol-3-yl)ethanone;hydrobromide
CID 140678632
3-(4-bromothiophen-2-yl)-N-methyl-N-(2-pyrazol-1-ylethyl)prop-2-enamide
CID 91943023
3-[4-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692102
(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-(4-bromothiophen-2-yl)prop-2-en-1-one
CID 19544928

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one (CID 19565201) is (E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is Cn1nccc1C(=O)/C=C/c1cc(Br)cs1.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is NVQOAQGMAJNJCR-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9BrN2OS/c1-14-10(4-5-13-14)11(15)3-2-9-6-8(12)7-16-9/h2-7H,1H3/b3-2+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 297.18 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromothiophen-2-yl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19565201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).