1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine

C11H21N3OS — CID 63819158

IUPAC1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine
SMILESCOCCSc1c(CC(C)N)c(C)nn1C
InChIInChI=1S/C11H21N3OS/c1-8(12)7-10-9(2)13-14(3)11(10)16-6-5-15-4/h8H,5-7,12H2,1-4H3
InChIKeySRJRBJDPZFJFDG-UHFFFAOYSA-N
MW243.38 g/mol
LogP1.36
Rot. Bonds6

About 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine

1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine (PubChem CID 63819158) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine
PubChem CID63819158
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine
SMILESCOCCSc1c(CC(C)N)c(C)nn1C
InChIInChI=1S/C11H21N3OS/c1-8(12)7-10-9(2)13-14(3)11(10)16-6-5-15-4/h8H,5-7,12H2,1-4H3
InChIKeySRJRBJDPZFJFDG-UHFFFAOYSA-N
XLogP1.36
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine?
The IUPAC name of 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine (CID 63819158) is 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine.
What is the SMILES notation for 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine?
The canonical SMILES for 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine is COCCSc1c(CC(C)N)c(C)nn1C.
What is the InChIKey of 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine?
The InChIKey is SRJRBJDPZFJFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-8(12)7-10-9(2)13-14(3)11(10)16-6-5-15-4/h8H,5-7,12H2,1-4H3.
What are the key properties of 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine?
1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine has a molecular weight of 243.38 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazol-4-yl]propan-2-amine is sourced from PubChem (CID 63819158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).