ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate

C20H18Cl2N4O3S — CID 15781050

IUPACethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn(C(=O)Nc2c(Cl)cccc2Cl)c1N
InChIInChI=1S/C20H18Cl2N4O3S/c1-2-29-19(27)15-17(23)26(20(28)24-16-13(21)9-6-10-14(16)22)25-18(15)30-11-12-7-4-3-5-8-12/h3-10H,2,11,23H2,1H3,(H,24,28)
InChIKeyOOAOXEKVDZYMMP-UHFFFAOYSA-N
MW465.36 g/mol
LogP5.32
Rot. Bonds6

About ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate

ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate (PubChem CID 15781050) has the molecular formula C20H18Cl2N4O3S and a molecular weight of 465.36 g/mol. Its IUPAC name is ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate
PubChem CID15781050
Molecular FormulaC20H18Cl2N4O3S
Molecular Weight465.36 g/mol
Exact Mass464.05
IUPAC Nameethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn(C(=O)Nc2c(Cl)cccc2Cl)c1N
InChIInChI=1S/C20H18Cl2N4O3S/c1-2-29-19(27)15-17(23)26(20(28)24-16-13(21)9-6-10-14(16)22)25-18(15)30-11-12-7-4-3-5-8-12/h3-10H,2,11,23H2,1H3,(H,24,28)
InChIKeyOOAOXEKVDZYMMP-UHFFFAOYSA-N
XLogP5.32
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.36
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate (CID 15781050) is ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate is CCOC(=O)c1c(SCc2ccccc2)nn(C(=O)Nc2c(Cl)cccc2Cl)c1N.
What is the InChIKey of ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate?
The InChIKey is OOAOXEKVDZYMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3S/c1-2-29-19(27)15-17(23)26(20(28)24-16-13(21)9-6-10-14(16)22)25-18(15)30-11-12-7-4-3-5-8-12/h3-10H,2,11,23H2,1H3,(H,24,28).
What are the key properties of ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate?
ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate has a molecular weight of 465.36 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-benzylsulfanyl-1-[(2,6-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate is sourced from PubChem (CID 15781050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).