(3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone

C14H10ClFN2OS — CID 2948628

IUPAC(3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2sc3cc(F)ccc3c2Cl)n1
InChIInChI=1S/C14H10ClFN2OS/c1-7-5-8(2)18(17-7)14(19)13-12(15)10-4-3-9(16)6-11(10)20-13/h3-6H,1-2H3
InChIKeyCGOYDOLGTXOQMK-UHFFFAOYSA-N
MW308.77 g/mol
LogP4.20
Rot. Bonds1

About (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone

(3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 2948628) has the molecular formula C14H10ClFN2OS and a molecular weight of 308.77 g/mol. Its IUPAC name is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID2948628
Molecular FormulaC14H10ClFN2OS
Molecular Weight308.77 g/mol
Exact Mass308.02
IUPAC Name(3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2sc3cc(F)ccc3c2Cl)n1
InChIInChI=1S/C14H10ClFN2OS/c1-7-5-8(2)18(17-7)14(19)13-12(15)10-4-3-9(16)6-11(10)20-13/h3-6H,1-2H3
InChIKeyCGOYDOLGTXOQMK-UHFFFAOYSA-N
XLogP4.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 1226136
3,6-dichloro-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 1291726
(3,5-Dimethylpyrazol-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 2942732
3-chloro-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-1-benzothiophene-2-carbohydrazide
CID 6875069
N-(2-chlorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide
CID 68062194
3,4-dichloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 2168951
3-chloro-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-1-benzothiophene-2-carbohydrazide
CID 6875078
[4-[(2-Chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone
CID 2804842
(3-Chloro-1-benzothiophen-2-yl)-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]methanone
CID 1540815
3,4-dichloro-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 995490
[4-(4-Fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 2134003
(3-Chloro-1-benzothiophen-2-yl)-[3-(5-nitrothiophen-2-yl)-5-phenylpyrazol-1-yl]methanone
CID 45113163

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone (CID 2948628) is (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2sc3cc(F)ccc3c2Cl)n1.
What is the InChIKey of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is CGOYDOLGTXOQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2OS/c1-7-5-8(2)18(17-7)14(19)13-12(15)10-4-3-9(16)6-11(10)20-13/h3-6H,1-2H3.
What are the key properties of (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone?
(3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 308.77 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 2948628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).