ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate

C9H13N3O3S — CID 71608134

IUPACethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)n[nH]c1NC(C)=O
InChIInChI=1S/C9H13N3O3S/c1-4-15-9(14)6-7(10-5(2)13)11-12-8(6)16-3/h4H2,1-3H3,(H2,10,11,12,13)
InChIKeyMKMFJJKADWNIKB-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.27
Rot. Bonds4

About ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate

ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate (PubChem CID 71608134) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
PubChem CID71608134
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Nameethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)n[nH]c1NC(C)=O
InChIInChI=1S/C9H13N3O3S/c1-4-15-9(14)6-7(10-5(2)13)11-12-8(6)16-3/h4H2,1-3H3,(H2,10,11,12,13)
InChIKeyMKMFJJKADWNIKB-UHFFFAOYSA-N
XLogP1.27
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-hydrazinyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate;hydrochloride
CID 91666122
methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate
CID 151631715
CID 89121667
CID 89121667
ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate
CID 146095681
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 3,5-diamino-1H-pyrazole-4-carboxylate
CID 4126248
ethyl 4,6-dichloro-2-methylsulfanylquinoline-3-carboxylate
CID 2736409
diethyl 2,5-bis(methylsulfanyl)thiophene-3,4-dicarboxylate
CID 101083884
ethyl 3-amino-5-ethyl-1H-pyrazole-4-carboxylate
CID 15186424
ethyl 5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 101384710
ethyl 2-amino-4-(bromomethyl)-6-methylsulfanylpyrimidine-5-carboxylate
CID 122442157
ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate
CID 54326047

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate (CID 71608134) is ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(SC)n[nH]c1NC(C)=O.
What is the InChIKey of ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
The InChIKey is MKMFJJKADWNIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-4-15-9(14)6-7(10-5(2)13)11-12-8(6)16-3/h4H2,1-3H3,(H2,10,11,12,13).
What are the key properties of ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate has a molecular weight of 243.29 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 71608134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).