ethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate

C13H15N3O2S — CID 5189818

IUPACethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2ccccc2)c1N
InChIInChI=1S/C13H15N3O2S/c1-3-18-13(17)10-11(14)16(15-12(10)19-2)9-7-5-4-6-8-9/h4-8H,3,14H2,1-2H3
InChIKeyDIVZUHGDJFOJDA-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.35
Rot. Bonds4

About ethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate

ethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate (PubChem CID 5189818) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is ethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
PubChem CID5189818
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Nameethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2ccccc2)c1N
InChIInChI=1S/C13H15N3O2S/c1-3-18-13(17)10-11(14)16(15-12(10)19-2)9-7-5-4-6-8-9/h4-8H,3,14H2,1-2H3
InChIKeyDIVZUHGDJFOJDA-UHFFFAOYSA-N
XLogP2.35
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 85270
Methyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
CID 4191879
ethyl 5-amino-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 688689
ethyl 5-amino-1-(2-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 4366863
Methyl 5-amino-3-methyl-1-phenylpyrazole-4-carboxylate
CID 5309817
Ethyl 7-methylsulfanyl-4-oxo-3-[2-(trifluoromethyl)phenyl]pyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 16108186
Ethyl 7-methylsulfanyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 16108188
Ethyl 7-methylsulfanyl-4-oxo-3-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 16108196
2-Ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573826
2-Ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 44573829
2-Ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573934
2-Ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573936

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate (CID 5189818) is ethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(-c2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is DIVZUHGDJFOJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-3-18-13(17)10-11(14)16(15-12(10)19-2)9-7-5-4-6-8-9/h4-8H,3,14H2,1-2H3.
What are the key properties of ethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate?
ethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 277.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 5189818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).