3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole

C19H12N2S — CID 142092151

IUPAC3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole
SMILESC(#Cc1cc(-c2csc3ccccc23)n[nH]1)c1ccccc1
InChIInChI=1S/C19H12N2S/c1-2-6-14(7-3-1)10-11-15-12-18(21-20-15)17-13-22-19-9-5-4-8-16(17)19/h1-9,12-13H,(H,20,21)
InChIKeyHBXKHAHVRCIDCZ-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.69
Rot. Bonds1

About 3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole

3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole (PubChem CID 142092151) has the molecular formula C19H12N2S and a molecular weight of 300.39 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole
PubChem CID142092151
Molecular FormulaC19H12N2S
Molecular Weight300.39 g/mol
Exact Mass300.07
IUPAC Name3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole
SMILESC(#Cc1cc(-c2csc3ccccc23)n[nH]1)c1ccccc1
InChIInChI=1S/C19H12N2S/c1-2-6-14(7-3-1)10-11-15-12-18(21-20-15)17-13-22-19-9-5-4-8-16(17)19/h1-9,12-13H,(H,20,21)
InChIKeyHBXKHAHVRCIDCZ-UHFFFAOYSA-N
XLogP4.69
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzothiophen-3-yl)-5-propan-2-yl-1H-pyrazole
CID 142092132
4-[[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]methyl]phenol
CID 59872204
3-(1-benzothiophen-3-yl)benzonitrile
CID 3358914
4-(1-benzothiophen-3-yl)-2-bromo-6-methylpyrimidine
CID 116897334
4-(1-benzothiophen-3-yl)-1H-pyrazol-5-amine
CID 68946010
5-(1-benzothiophen-3-yl)-N-cyclopropyl-1H-pyrazol-3-amine
CID 116827364
4-(1-benzothiophen-3-yl)pyrimidine-2-carbonitrile
CID 116900915
4-(1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde
CID 116867326
4-(1-benzothiophen-3-yl)-1,3-oxazol-2-amine
CID 116832461
3-[2-[3-(1-benzothiophen-3-yl)-1H-pyrazol-5-yl]ethyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 91495818
CID 146598306
CID 146598306
5-(1-benzothiophen-3-yl)-2,3-dihydro-1H-tetrazole
CID 170201826

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole?
The IUPAC name of 3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole (CID 142092151) is 3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole is C(#Cc1cc(-c2csc3ccccc23)n[nH]1)c1ccccc1.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole?
The InChIKey is HBXKHAHVRCIDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2S/c1-2-6-14(7-3-1)10-11-15-12-18(21-20-15)17-13-22-19-9-5-4-8-16(17)19/h1-9,12-13H,(H,20,21).
What are the key properties of 3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole?
3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole has a molecular weight of 300.39 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-5-(2-phenylethynyl)-1H-pyrazole is sourced from PubChem (CID 142092151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).