4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole

C16H21N3O2S — CID 110874342

IUPAC4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C16H21N3O2S/c1-12-16(13(2)18-17-12)22(20,21)19-9-8-15(11-19)10-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,17,18)
InChIKeyRELILXBTLZVDGM-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.28
Rot. Bonds4

About 4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole

4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole (PubChem CID 110874342) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole
PubChem CID110874342
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C16H21N3O2S/c1-12-16(13(2)18-17-12)22(20,21)19-9-8-15(11-19)10-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,17,18)
InChIKeyRELILXBTLZVDGM-UHFFFAOYSA-N
XLogP2.28
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methyl]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 86704291
2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]ethanol
CID 115901977
N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 110335778
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-phenoxypiperidine
CID 90025029
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidin-3-ol
CID 103914983
N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methylpiperidine-3-carboxamide
CID 110335782
[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]methanamine;hydrochloride
CID 119998465
3-(2-bromoethyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 80674526
3-chloro-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine
CID 102962583
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-pyrrol-1-ylpiperidine
CID 110721365
3-benzyl-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine
CID 110874340
1-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119998450

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole (CID 110874342) is 4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole?
The InChIKey is RELILXBTLZVDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12-16(13(2)18-17-12)22(20,21)19-9-8-15(11-19)10-14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole?
4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole has a molecular weight of 319.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzylpyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 110874342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).