methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate

C13H23N3O2S — CID 55238867

IUPACmethyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1c(CNC(C)C)c(C)nn1C
InChIInChI=1S/C13H23N3O2S/c1-9(2)14-8-11-10(3)15-16(4)13(11)19-7-6-12(17)18-5/h9,14H,6-8H2,1-5H3
InChIKeyJBDBBMKRQUXQPW-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.88
Rot. Bonds7

About methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate

methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate (PubChem CID 55238867) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate
PubChem CID55238867
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Namemethyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1c(CNC(C)C)c(C)nn1C
InChIInChI=1S/C13H23N3O2S/c1-9(2)14-8-11-10(3)15-16(4)13(11)19-7-6-12(17)18-5/h9,14H,6-8H2,1-5H3
InChIKeyJBDBBMKRQUXQPW-UHFFFAOYSA-N
XLogP1.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate (CID 55238867) is methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate is COC(=O)CCSc1c(CNC(C)C)c(C)nn1C.
What is the InChIKey of methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate?
The InChIKey is JBDBBMKRQUXQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-9(2)14-8-11-10(3)15-16(4)13(11)19-7-6-12(17)18-5/h9,14H,6-8H2,1-5H3.
What are the key properties of methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate?
methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate has a molecular weight of 285.41 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1,3-dimethyl-4-[(propan-2-ylamino)methyl]pyrazol-5-yl]sulfanylpropanoate is sourced from PubChem (CID 55238867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).