1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole

C17H23N3O3S — CID 71860561

IUPAC1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole
SMILESCn1cc(S(=O)(=O)N2CCC(OCCCc3ccccc3)C2)cn1
InChIInChI=1S/C17H23N3O3S/c1-19-14-17(12-18-19)24(21,22)20-10-9-16(13-20)23-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,14,16H,5,8-11,13H2,1H3
InChIKeyCSJFZFRCJMVLIQ-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.83
Rot. Bonds7

About 1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole

1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole (PubChem CID 71860561) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole.

Molecular Properties

Compound Name1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole
PubChem CID71860561
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole
SMILESCn1cc(S(=O)(=O)N2CCC(OCCCc3ccccc3)C2)cn1
InChIInChI=1S/C17H23N3O3S/c1-19-14-17(12-18-19)24(21,22)20-10-9-16(13-20)23-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,14,16H,5,8-11,13H2,1H3
InChIKeyCSJFZFRCJMVLIQ-UHFFFAOYSA-N
XLogP1.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.83
H-Bond Donors ≤ 50
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-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole?
The IUPAC name of 1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole (CID 71860561) is 1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole.
What is the SMILES notation for 1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole?
The canonical SMILES for 1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole is Cn1cc(S(=O)(=O)N2CCC(OCCCc3ccccc3)C2)cn1.
What is the InChIKey of 1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole?
The InChIKey is CSJFZFRCJMVLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-19-14-17(12-18-19)24(21,22)20-10-9-16(13-20)23-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,12,14,16H,5,8-11,13H2,1H3.
What are the key properties of 1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole?
1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole has a molecular weight of 349.46 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(3-phenylpropoxy)pyrrolidin-1-yl]sulfonylpyrazole is sourced from PubChem (CID 71860561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).