methyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate

C18H16ClN3O2S — CID 564029

IUPACmethyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(SCc2ccccc2)nn(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C18H16ClN3O2S/c1-24-18(23)15-16(20)22(14-9-7-13(19)8-10-14)21-17(15)25-11-12-5-3-2-4-6-12/h2-10H,11,20H2,1H3
InChIKeyOTUMLURGJBJYOD-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.19
Rot. Bonds5

About methyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate

methyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate (PubChem CID 564029) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is methyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate
PubChem CID564029
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Namemethyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(SCc2ccccc2)nn(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C18H16ClN3O2S/c1-24-18(23)15-16(20)22(14-9-7-13(19)8-10-14)21-17(15)25-11-12-5-3-2-4-6-12/h2-10H,11,20H2,1H3
InChIKeyOTUMLURGJBJYOD-UHFFFAOYSA-N
XLogP4.19
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate (CID 564029) is methyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate is COC(=O)c1c(SCc2ccccc2)nn(-c2ccc(Cl)cc2)c1N.
What is the InChIKey of methyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate?
The InChIKey is OTUMLURGJBJYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-24-18(23)15-16(20)22(14-9-7-13(19)8-10-14)21-17(15)25-11-12-5-3-2-4-6-12/h2-10H,11,20H2,1H3.
What are the key properties of methyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate?
methyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate has a molecular weight of 373.87 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-benzylsulfanyl-1-(4-chlorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 564029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).