[4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone

C17H14ClFN2OS — CID 2804842

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone
SMILESCc1nn(C(=O)c2cccs2)c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H14ClFN2OS/c1-10-12(9-13-14(18)5-3-6-15(13)19)11(2)21(20-10)17(22)16-7-4-8-23-16/h3-8H,9H2,1-2H3
InChIKeyJFEUAVGYUNAVNW-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.63
Rot. Bonds3

About [4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone

[4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 2804842) has the molecular formula C17H14ClFN2OS and a molecular weight of 348.83 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone
PubChem CID2804842
Molecular FormulaC17H14ClFN2OS
Molecular Weight348.83 g/mol
Exact Mass348.05
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone
SMILESCc1nn(C(=O)c2cccs2)c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C17H14ClFN2OS/c1-10-12(9-13-14(18)5-3-6-15(13)19)11(2)21(20-10)17(22)16-7-4-8-23-16/h3-8H,9H2,1-2H3
InChIKeyJFEUAVGYUNAVNW-UHFFFAOYSA-N
XLogP4.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 6892947
N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 6893134
N-(2-chlorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide
CID 68062194
4-(4-Chlorophenylthio)-3,5-dimethylpyrazolyl phenyl ketone
CID 3119012
(3-Chloro-6-fluoro-1-benzothiophen-2-yl)-(3,5-dimethylpyrazol-1-yl)methanone
CID 2948628
[4-(4-Fluorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 2134003
(E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 39762594
2-chloro-6-fluoro-N-((1-methyl-5-(thiophen-2-yl)-1H-pyrazol-3-yl)methyl)benzamide
CID 71797403
2-chloro-N-{2-[5-cyclopropyl-3-(thiophen-3-yl)-1H-pyrazol-1-yl]ethyl}-4-fluorobenzamide
CID 86266293
[5-[2-(2,6-Dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone
CID 2742961
[5-[(E)-2-(2,6-dichlorophenyl)ethenyl]pyrazol-1-yl]-thiophen-2-ylmethanone
CID 5703764
1-(2-Thenoyl)-3-phenyl-5-(trifluoromethyl)-1H-pyrazole
CID 11381672

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone (CID 2804842) is [4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone is Cc1nn(C(=O)c2cccs2)c(C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is JFEUAVGYUNAVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2OS/c1-10-12(9-13-14(18)5-3-6-15(13)19)11(2)21(20-10)17(22)16-7-4-8-23-16/h3-8H,9H2,1-2H3.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone?
[4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 348.83 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 2804842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).