2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine

C13H25N3O2S — CID 63856362

IUPAC2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
SMILESCOCCCSc1c(CNCCOC)c(C)nn1C
InChIInChI=1S/C13H25N3O2S/c1-11-12(10-14-6-8-18-4)13(16(2)15-11)19-9-5-7-17-3/h14H,5-10H2,1-4H3
InChIKeyDMFACZFCGZQHMX-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.59
Rot. Bonds10

About 2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine

2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine (PubChem CID 63856362) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
PubChem CID63856362
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
SMILESCOCCCSc1c(CNCCOC)c(C)nn1C
InChIInChI=1S/C13H25N3O2S/c1-11-12(10-14-6-8-18-4)13(16(2)15-11)19-9-5-7-17-3/h14H,5-10H2,1-4H3
InChIKeyDMFACZFCGZQHMX-UHFFFAOYSA-N
XLogP1.59
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.59
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

N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 63858146
N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 63855625
N-[[5-(cyclopentylmethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63812715
2-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 115600579
N-[(1,3-dimethyl-5-pyrimidin-2-ylsulfanylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 63807050
3-[4-[(2-methoxyethylamino)methyl]-1,3-dimethylpyrazol-5-yl]sulfanylbutan-1-ol
CID 66137994
N-[[1,3-dimethyl-5-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 115383862
N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63806969
N-[(1,3-dimethyl-5-pyridin-2-ylsulfanylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 63804934
N-[[5-(2-chlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63804911
N-[[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 55239058
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxypropan-1-amine
CID 122165875

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine (CID 63856362) is 2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine is COCCCSc1c(CNCCOC)c(C)nn1C.
What is the InChIKey of 2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine?
The InChIKey is DMFACZFCGZQHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-11-12(10-14-6-8-18-4)13(16(2)15-11)19-9-5-7-17-3/h14H,5-10H2,1-4H3.
What are the key properties of 2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine?
2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine has a molecular weight of 287.43 g/mol, XLogP of 1.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[5-(3-methoxypropylsulfanyl)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 63856362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).