methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate

C13H21N3O2S — CID 63809082

IUPACmethyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1c(CNC2CC2)c(C)nn1C
InChIInChI=1S/C13H21N3O2S/c1-9-11(8-14-10-4-5-10)13(16(2)15-9)19-7-6-12(17)18-3/h10,14H,4-8H2,1-3H3
InChIKeyWFRQXRYBXOYMSR-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.64
Rot. Bonds7

About methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate

methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate (PubChem CID 63809082) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
PubChem CID63809082
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
SMILESCOC(=O)CCSc1c(CNC2CC2)c(C)nn1C
InChIInChI=1S/C13H21N3O2S/c1-9-11(8-14-10-4-5-10)13(16(2)15-9)19-7-6-12(17)18-3/h10,14H,4-8H2,1-3H3
InChIKeyWFRQXRYBXOYMSR-UHFFFAOYSA-N
XLogP1.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate with MolForge

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Related Compounds

N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 55239058
methyl 3-[4-(ethylaminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate
CID 55238491
N-[[1,3-dimethyl-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 63814528
ethyl 2-[4-[(cyclopropylamino)methyl]-3,5-dimethylpyrazol-1-yl]acetate
CID 43648049
N-[[5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 102926098
N-[[1,3-dimethyl-5-(2-methyloxolan-3-yl)sulfanylpyrazol-4-yl]methyl]cyclopropanamine
CID 107761321
N-[[5-(3,4-difluorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 63807981
2-[[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]-methylamino]acetamide
CID 43374144
ethyl 2-[1,3-dimethyl-4-(propylaminomethyl)pyrazol-5-yl]sulfanylacetate
CID 63808561
5-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63804974
4-[(cyclopropylamino)methyl]-N,N-diethyl-1,3-dimethylpyrazol-5-amine
CID 43280325
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-ethylcyclohexan-1-amine
CID 115584766

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate (CID 63809082) is methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate is COC(=O)CCSc1c(CNC2CC2)c(C)nn1C.
What is the InChIKey of methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate?
The InChIKey is WFRQXRYBXOYMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-9-11(8-14-10-4-5-10)13(16(2)15-9)19-7-6-12(17)18-3/h10,14H,4-8H2,1-3H3.
What are the key properties of methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate?
methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate has a molecular weight of 283.40 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylpropanoate is sourced from PubChem (CID 63809082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).