5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine

C11H21N3OS — CID 66011396

IUPAC5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine
SMILESCOCCCSc1c(N)c(C(C)C)nn1C
InChIInChI=1S/C11H21N3OS/c1-8(2)10-9(12)11(14(3)13-10)16-7-5-6-15-4/h8H,5-7,12H2,1-4H3
InChIKeyKWKGCRVXUHPTFF-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.25
Rot. Bonds6

About 5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine

5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine (PubChem CID 66011396) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound Name5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine
PubChem CID66011396
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine
SMILESCOCCCSc1c(N)c(C(C)C)nn1C
InChIInChI=1S/C11H21N3OS/c1-8(2)10-9(12)11(14(3)13-10)16-7-5-6-15-4/h8H,5-7,12H2,1-4H3
InChIKeyKWKGCRVXUHPTFF-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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 5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine?
The IUPAC name of 5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine (CID 66011396) is 5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for 5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine?
The canonical SMILES for 5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine is COCCCSc1c(N)c(C(C)C)nn1C.
What is the InChIKey of 5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine?
The InChIKey is KWKGCRVXUHPTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-8(2)10-9(12)11(14(3)13-10)16-7-5-6-15-4/h8H,5-7,12H2,1-4H3.
What are the key properties of 5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine?
5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine has a molecular weight of 243.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropylsulfanyl)-1-methyl-3-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 66011396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).