methyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate

C21H19Cl2N3O5S — CID 19852492

IUPACmethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)SN(C(=O)N1CC(C)(C(=O)OC)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2N3O5S/c1-21(18(27)30-2)12-25(24-17(21)13-4-6-14(22)7-5-13)19(28)26(32-20(29)31-3)16-10-8-15(23)9-11-16/h4-11H,12H2,1-3H3
InChIKeyUWMMRDLURNMOSU-UHFFFAOYSA-N
MW496.37 g/mol
LogP5.23
Rot. Bonds3

About methyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate

methyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852492) has the molecular formula C21H19Cl2N3O5S and a molecular weight of 496.37 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852492
Molecular FormulaC21H19Cl2N3O5S
Molecular Weight496.37 g/mol
Exact Mass495.04
IUPAC Namemethyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCOC(=O)SN(C(=O)N1CC(C)(C(=O)OC)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2N3O5S/c1-21(18(27)30-2)12-25(24-17(21)13-4-6-14(22)7-5-13)19(28)26(32-20(29)31-3)16-10-8-15(23)9-11-16/h4-11H,12H2,1-3H3
InChIKeyUWMMRDLURNMOSU-UHFFFAOYSA-N
XLogP5.23
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.37
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852492) is methyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is COC(=O)SN(C(=O)N1CC(C)(C(=O)OC)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is UWMMRDLURNMOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O5S/c1-21(18(27)30-2)12-25(24-17(21)13-4-6-14(22)7-5-13)19(28)26(32-20(29)31-3)16-10-8-15(23)9-11-16/h4-11H,12H2,1-3H3.
What are the key properties of methyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
methyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 496.37 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-2-[(4-chlorophenyl)-methoxycarbonylsulfanylcarbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).