ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate

C17H13Cl3N2O2S — CID 45380504

IUPACethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)s2)c1C
InChIInChI=1S/C17H13Cl3N2O2S/c1-3-24-17(23)15-9(2)16(13-6-7-14(20)25-13)22(21-15)12-5-4-10(18)8-11(12)19/h4-8H,3H2,1-2H3
InChIKeyUQVBWSNFHQDZIJ-UHFFFAOYSA-N
MW415.73 g/mol
LogP6.05
Rot. Bonds4

About ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate

ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate (PubChem CID 45380504) has the molecular formula C17H13Cl3N2O2S and a molecular weight of 415.73 g/mol. Its IUPAC name is ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
PubChem CID45380504
Molecular FormulaC17H13Cl3N2O2S
Molecular Weight415.73 g/mol
Exact Mass413.98
IUPAC Nameethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)s2)c1C
InChIInChI=1S/C17H13Cl3N2O2S/c1-3-24-17(23)15-9(2)16(13-6-7-14(20)25-13)22(21-15)12-5-4-10(18)8-11(12)19/h4-8H,3H2,1-2H3
InChIKeyUQVBWSNFHQDZIJ-UHFFFAOYSA-N
XLogP6.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.73
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate
CID 67237109
ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1S)-1-phenylethyl]pyrazole-3-carboxamide
CID 58880344
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide
CID 58880336
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 11547806
ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 118436846
5-(5-chlorothiophen-2-yl)-N-(cyclohexanecarbonyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide;N-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]piperidine-1-carboxamide
CID 159777573
lithium;ethyl 4-(bromomethyl)-5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate;ethyl 5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-4-methyl-5-thiophen-2-ylpyrazole-3-carboxylate;ethyl 3-methyl-2,4-dioxo-4-thiophen-2-ylbutanoate;1-thiophen-2-ylpropan-1-one
CID 161084059
5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride
CID 58880293

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate (CID 45380504) is ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)s2)c1C.
What is the InChIKey of ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate?
The InChIKey is UQVBWSNFHQDZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O2S/c1-3-24-17(23)15-9(2)16(13-6-7-14(20)25-13)22(21-15)12-5-4-10(18)8-11(12)19/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate?
ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate has a molecular weight of 415.73 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 45380504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).