(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone

C14H13BrN2OS — CID 105130147

IUPAC(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
SMILESCCn1ncc(Br)c1C(=O)C1CSc2ccccc21
InChIInChI=1S/C14H13BrN2OS/c1-2-17-13(11(15)7-16-17)14(18)10-8-19-12-6-4-3-5-9(10)12/h3-7,10H,2,8H2,1H3
InChIKeyVGUBBGCTROJPFP-UHFFFAOYSA-N
MW337.24 g/mol
LogP3.74
Rot. Bonds3

About (4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone

(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone (PubChem CID 105130147) has the molecular formula C14H13BrN2OS and a molecular weight of 337.24 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
PubChem CID105130147
Molecular FormulaC14H13BrN2OS
Molecular Weight337.24 g/mol
Exact Mass335.99
IUPAC Name(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
SMILESCCn1ncc(Br)c1C(=O)C1CSc2ccccc21
InChIInChI=1S/C14H13BrN2OS/c1-2-17-13(11(15)7-16-17)14(18)10-8-19-12-6-4-3-5-9(10)12/h3-7,10H,2,8H2,1H3
InChIKeyVGUBBGCTROJPFP-UHFFFAOYSA-N
XLogP3.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bicyclo[3.1.0]hexanyl-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 115803497
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
CID 105182896
(4-bromo-1-ethylpyrazol-5-yl)-(oxan-4-yl)methanone
CID 114640603
(4-bromo-1-ethylpyrazol-5-yl)-pyrimidin-2-ylmethanone
CID 114639327
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone
CID 114640839
(4-chloro-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 114640103
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
1-[4-(2,3-dihydro-1-benzothiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 71875440
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
CID 114668211
2,3-dihydro-1-benzothiophen-3-yl-(3-methylphenyl)methanone
CID 105079264
2,3-dihydro-1-benzothiophen-3-yl(quinolin-3-yl)methanone
CID 105080984

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone (CID 105130147) is (4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for (4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for (4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone is CCn1ncc(Br)c1C(=O)C1CSc2ccccc21.
What is the InChIKey of (4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone?
The InChIKey is VGUBBGCTROJPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2OS/c1-2-17-13(11(15)7-16-17)14(18)10-8-19-12-6-4-3-5-9(10)12/h3-7,10H,2,8H2,1H3.
What are the key properties of (4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone?
(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone has a molecular weight of 337.24 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 105130147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).