[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate

C17H13Cl3N2O3S — CID 67237109

IUPAC[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)s2)c1C
InChIInChI=1S/C17H13Cl3N2O3S/c1-3-24-17(23)25-16-9(2)15(13-6-7-14(20)26-13)22(21-16)12-5-4-10(18)8-11(12)19/h4-8H,3H2,1-2H3
InChIKeyQMGSIQQDIPECTO-UHFFFAOYSA-N
MW431.73 g/mol
LogP6.40
Rot. Bonds4

About [5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate

[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate (PubChem CID 67237109) has the molecular formula C17H13Cl3N2O3S and a molecular weight of 431.73 g/mol. Its IUPAC name is [5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate
PubChem CID67237109
Molecular FormulaC17H13Cl3N2O3S
Molecular Weight431.73 g/mol
Exact Mass429.97
IUPAC Name[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate
SMILESCCOC(=O)Oc1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)s2)c1C
InChIInChI=1S/C17H13Cl3N2O3S/c1-3-24-17(23)25-16-9(2)15(13-6-7-14(20)26-13)22(21-16)12-5-4-10(18)8-11(12)19/h4-8H,3H2,1-2H3
InChIKeyQMGSIQQDIPECTO-UHFFFAOYSA-N
XLogP6.40
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.73
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
CID 45380504
5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-[(1S)-1-phenylethyl]pyrazole-3-carboxamide
CID 58880344
5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-oxopiperidin-1-yl)pyrazole-3-carboxamide
CID 58880336
N-(azepan-1-yl)-5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 11547806
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
ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carbonyl chloride
CID 58880293
1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide
CID 159676687
1-(2,4-dichlorophenyl)-5-[5-(3-ethoxyprop-1-ynyl)thiophen-2-yl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 25052993
ethyl 5-chloro-1-(2,4-dichlorophenyl)-1,2,4-triazole-3-carboxylate
CID 121346461
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
5-(5-bromothiophen-2-yl)-1-(2,4-dichlorophenyl)-N-(4-methoxyphenyl)-4-methylpyrazole-3-carboxamide
CID 11533915

Frequently Asked Questions

What is the IUPAC name of [5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate?
The IUPAC name of [5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate (CID 67237109) is [5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate.
What is the SMILES notation for [5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate?
The canonical SMILES for [5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate is CCOC(=O)Oc1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)s2)c1C.
What is the InChIKey of [5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate?
The InChIKey is QMGSIQQDIPECTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3N2O3S/c1-3-24-17(23)25-16-9(2)15(13-6-7-14(20)26-13)22(21-16)12-5-4-10(18)8-11(12)19/h4-8H,3H2,1-2H3.
What are the key properties of [5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate?
[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate has a molecular weight of 431.73 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl] ethyl carbonate is sourced from PubChem (CID 67237109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).