ethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate

C20H19ClN4O3S — CID 15781051

IUPACethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn(C(=O)Nc2ccc(Cl)cc2)c1N
InChIInChI=1S/C20H19ClN4O3S/c1-2-28-19(26)16-17(22)25(20(27)23-15-10-8-14(21)9-11-15)24-18(16)29-12-13-6-4-3-5-7-13/h3-11H,2,12,22H2,1H3,(H,23,27)
InChIKeyRJSZPOQLAHTFFH-UHFFFAOYSA-N
MW430.92 g/mol
LogP4.67
Rot. Bonds6

About ethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate

ethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate (PubChem CID 15781051) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is ethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate
PubChem CID15781051
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC Nameethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn(C(=O)Nc2ccc(Cl)cc2)c1N
InChIInChI=1S/C20H19ClN4O3S/c1-2-28-19(26)16-17(22)25(20(27)23-15-10-8-14(21)9-11-15)24-18(16)29-12-13-6-4-3-5-7-13/h3-11H,2,12,22H2,1H3,(H,23,27)
InChIKeyRJSZPOQLAHTFFH-UHFFFAOYSA-N
XLogP4.67
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 54.67
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-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate (CID 15781051) is ethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate is CCOC(=O)c1c(SCc2ccccc2)nn(C(=O)Nc2ccc(Cl)cc2)c1N.
What is the InChIKey of ethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate?
The InChIKey is RJSZPOQLAHTFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-2-28-19(26)16-17(22)25(20(27)23-15-10-8-14(21)9-11-15)24-18(16)29-12-13-6-4-3-5-7-13/h3-11H,2,12,22H2,1H3,(H,23,27).
What are the key properties of ethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate?
ethyl 5-amino-3-benzylsulfanyl-1-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate has a molecular weight of 430.92 g/mol, XLogP of 4.67, 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-[(4-chlorophenyl)carbamoyl]pyrazole-4-carboxylate is sourced from PubChem (CID 15781051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).