[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate

C15H14Cl2N2O3S — CID 12912178

IUPAC[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate
SMILESCCSC(=O)Oc1c(C(=O)c2ccc(Cl)cc2Cl)c(C)nn1C
InChIInChI=1S/C15H14Cl2N2O3S/c1-4-23-15(21)22-14-12(8(2)18-19(14)3)13(20)10-6-5-9(16)7-11(10)17/h5-7H,4H2,1-3H3
InChIKeyZHMLFSNJNVJMND-UHFFFAOYSA-N
MW373.26 g/mol
LogP4.52
Rot. Bonds4

About [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate

[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate (PubChem CID 12912178) has the molecular formula C15H14Cl2N2O3S and a molecular weight of 373.26 g/mol. Its IUPAC name is [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate.

Molecular Properties

Compound Name[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate
PubChem CID12912178
Molecular FormulaC15H14Cl2N2O3S
Molecular Weight373.26 g/mol
Exact Mass372.01
IUPAC Name[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate
SMILESCCSC(=O)Oc1c(C(=O)c2ccc(Cl)cc2Cl)c(C)nn1C
InChIInChI=1S/C15H14Cl2N2O3S/c1-4-23-15(21)22-14-12(8(2)18-19(14)3)13(20)10-6-5-9(16)7-11(10)17/h5-7H,4H2,1-3H3
InChIKeyZHMLFSNJNVJMND-UHFFFAOYSA-N
XLogP4.52
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate
CID 12912156
bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate
CID 13002616
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
CID 12912181
1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone
CID 13252392
[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone
CID 13277512
(2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone
CID 54418109
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
CID 12912162
(2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone
CID 13361381
[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate
CID 12912180
[4-(4-chloro-2-fluorobenzoyl)-1,3-dimethylpyrazol-5-yl] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 175362188
[5-[(2,4-dichlorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54182814
[2-chloro-4-(1,2,4-triazol-1-yl)phenyl]-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanone
CID 54301090

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate?
The IUPAC name of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate (CID 12912178) is [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate.
What is the SMILES notation for [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate?
The canonical SMILES for [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate is CCSC(=O)Oc1c(C(=O)c2ccc(Cl)cc2Cl)c(C)nn1C.
What is the InChIKey of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate?
The InChIKey is ZHMLFSNJNVJMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3S/c1-4-23-15(21)22-14-12(8(2)18-19(14)3)13(20)10-6-5-9(16)7-11(10)17/h5-7H,4H2,1-3H3.
What are the key properties of [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate?
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate has a molecular weight of 373.26 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate is sourced from PubChem (CID 12912178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).