ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate

C13H21N3O2S — CID 55144170

IUPACethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CCSc1cnn(C)c1)NC1CC1
InChIInChI=1S/C13H21N3O2S/c1-3-18-13(17)12(15-10-4-5-10)6-7-19-11-8-14-16(2)9-11/h8-10,12,15H,3-7H2,1-2H3
InChIKeyWMRUFNBBGWFGFA-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.59
Rot. Bonds8

About ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate

ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate (PubChem CID 55144170) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate
PubChem CID55144170
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Nameethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate
SMILESCCOC(=O)C(CCSc1cnn(C)c1)NC1CC1
InChIInChI=1S/C13H21N3O2S/c1-3-18-13(17)12(15-10-4-5-10)6-7-19-11-8-14-16(2)9-11/h8-10,12,15H,3-7H2,1-2H3
InChIKeyWMRUFNBBGWFGFA-UHFFFAOYSA-N
XLogP1.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate (CID 55144170) is ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate is CCOC(=O)C(CCSc1cnn(C)c1)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate?
The InChIKey is WMRUFNBBGWFGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-18-13(17)12(15-10-4-5-10)6-7-19-11-8-14-16(2)9-11/h8-10,12,15H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate?
ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate has a molecular weight of 283.40 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-4-(1-methylpyrazol-4-yl)sulfanylbutanoate is sourced from PubChem (CID 55144170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).