1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole

C11H19N3S — CID 62480496

IUPAC1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole
SMILESCn1cc(SCCCC2CCCN2)cn1
InChIInChI=1S/C11H19N3S/c1-14-9-11(8-13-14)15-7-3-5-10-4-2-6-12-10/h8-10,12H,2-7H2,1H3
InChIKeyUORRQWQKCVPZRW-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.04
Rot. Bonds5

About 1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole

1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole (PubChem CID 62480496) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole
PubChem CID62480496
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole
SMILESCn1cc(SCCCC2CCCN2)cn1
InChIInChI=1S/C11H19N3S/c1-14-9-11(8-13-14)15-7-3-5-10-4-2-6-12-10/h8-10,12H,2-7H2,1H3
InChIKeyUORRQWQKCVPZRW-UHFFFAOYSA-N
XLogP2.04
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole?
The IUPAC name of 1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole (CID 62480496) is 1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole.
What is the SMILES notation for 1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole?
The canonical SMILES for 1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole is Cn1cc(SCCCC2CCCN2)cn1.
What is the InChIKey of 1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole?
The InChIKey is UORRQWQKCVPZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-14-9-11(8-13-14)15-7-3-5-10-4-2-6-12-10/h8-10,12H,2-7H2,1H3.
What are the key properties of 1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole?
1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole has a molecular weight of 225.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-pyrrolidin-2-ylpropylsulfanyl)pyrazole is sourced from PubChem (CID 62480496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).