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

C14H16N4O3S — CID 4650646

IUPACethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)Nc2ccccc2)c1N
InChIInChI=1S/C14H16N4O3S/c1-3-21-13(19)10-11(15)18(17-12(10)22-2)14(20)16-9-7-5-4-6-8-9/h4-8H,3,15H2,1-2H3,(H,16,20)
InChIKeySDPKQKCSGDZBMT-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.44
Rot. Bonds4

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

ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate (PubChem CID 4650646) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate
PubChem CID4650646
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Nameethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)Nc2ccccc2)c1N
InChIInChI=1S/C14H16N4O3S/c1-3-21-13(19)10-11(15)18(17-12(10)22-2)14(20)16-9-7-5-4-6-8-9/h4-8H,3,15H2,1-2H3,(H,16,20)
InChIKeySDPKQKCSGDZBMT-UHFFFAOYSA-N
XLogP2.44
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.44
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-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate (CID 4650646) is ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(C(=O)Nc2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate?
The InChIKey is SDPKQKCSGDZBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-3-21-13(19)10-11(15)18(17-12(10)22-2)14(20)16-9-7-5-4-6-8-9/h4-8H,3,15H2,1-2H3,(H,16,20).
What are the key properties of ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate?
ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 4650646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).