ethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate

C20H20N4O3S — CID 15781052

IUPACethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn(C(=O)Nc2ccccc2)c1N
InChIInChI=1S/C20H20N4O3S/c1-2-27-19(25)16-17(21)24(20(26)22-15-11-7-4-8-12-15)23-18(16)28-13-14-9-5-3-6-10-14/h3-12H,2,13,21H2,1H3,(H,22,26)
InChIKeyBWUXHXGASSEUFR-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.01
Rot. Bonds6

About ethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate

ethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate (PubChem CID 15781052) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate
PubChem CID15781052
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Nameethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn(C(=O)Nc2ccccc2)c1N
InChIInChI=1S/C20H20N4O3S/c1-2-27-19(25)16-17(21)24(20(26)22-15-11-7-4-8-12-15)23-18(16)28-13-14-9-5-3-6-10-14/h3-12H,2,13,21H2,1H3,(H,22,26)
InChIKeyBWUXHXGASSEUFR-UHFFFAOYSA-N
XLogP4.01
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.01
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-(phenylcarbamoyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate (CID 15781052) is ethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate is CCOC(=O)c1c(SCc2ccccc2)nn(C(=O)Nc2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate?
The InChIKey is BWUXHXGASSEUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-2-27-19(25)16-17(21)24(20(26)22-15-11-7-4-8-12-15)23-18(16)28-13-14-9-5-3-6-10-14/h3-12H,2,13,21H2,1H3,(H,22,26).
What are the key properties of ethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate?
ethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 4.01, 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-(phenylcarbamoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 15781052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).