ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate

C10H17N3O2S — CID 63311296

IUPACethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate
SMILESCCOC(=O)CSCCCn1ccc(N)n1
InChIInChI=1S/C10H17N3O2S/c1-2-15-10(14)8-16-7-3-5-13-6-4-9(11)12-13/h4,6H,2-3,5,7-8H2,1H3,(H2,11,12)
InChIKeyVFAGUNIVVWXIKN-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.15
Rot. Bonds7

About ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate

ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate (PubChem CID 63311296) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate
PubChem CID63311296
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Nameethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate
SMILESCCOC(=O)CSCCCn1ccc(N)n1
InChIInChI=1S/C10H17N3O2S/c1-2-15-10(14)8-16-7-3-5-13-6-4-9(11)12-13/h4,6H,2-3,5,7-8H2,1H3,(H2,11,12)
InChIKeyVFAGUNIVVWXIKN-UHFFFAOYSA-N
XLogP1.15
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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1-(3-methoxypropyl)-N-(thiolan-3-yl)pyrazol-3-amine
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2-(Trifluoromethylsulfanyl)ethyl 2-(3-aminopyrazol-1-yl)acetate
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Ethyl 2-(3-amino-1h-pyrazol-1-yl)acetate hydrochloride
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tert-butyl 3-(3-amino-1H-pyrazol-1-yl)propanoate
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Methyl 3-(3-amino-1h-pyrazol-1-yl)-2,2-dimethylpropanoate
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2-[2-(Trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrazol-3-amine
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2-(3-Aminopyrazol-1-yl)ethyl acetate
CID 152123130
1-[2-(Trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrazol-3-amine
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CID 165799731

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate?
The IUPAC name of ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate (CID 63311296) is ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate is CCOC(=O)CSCCCn1ccc(N)n1.
What is the InChIKey of ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate?
The InChIKey is VFAGUNIVVWXIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-2-15-10(14)8-16-7-3-5-13-6-4-9(11)12-13/h4,6H,2-3,5,7-8H2,1H3,(H2,11,12).
What are the key properties of ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate?
ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate has a molecular weight of 243.33 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-aminopyrazol-1-yl)propylsulfanyl]acetate is sourced from PubChem (CID 63311296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).