1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine

C17H30N4O2S — CID 91921489

IUPAC1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine
SMILESCC(C)n1cc(CN2CCC(C3CCN(S(C)(=O)=O)CC3)C2)cn1
InChIInChI=1S/C17H30N4O2S/c1-14(2)21-12-15(10-18-21)11-19-7-4-17(13-19)16-5-8-20(9-6-16)24(3,22)23/h10,12,14,16-17H,4-9,11,13H2,1-3H3
InChIKeyGMWIHTQZMBEPDH-UHFFFAOYSA-N
MW354.52 g/mol
LogP1.96
Rot. Bonds5

About 1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine

1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine (PubChem CID 91921489) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine
PubChem CID91921489
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine
SMILESCC(C)n1cc(CN2CCC(C3CCN(S(C)(=O)=O)CC3)C2)cn1
InChIInChI=1S/C17H30N4O2S/c1-14(2)21-12-15(10-18-21)11-19-7-4-17(13-19)16-5-8-20(9-6-16)24(3,22)23/h10,12,14,16-17H,4-9,11,13H2,1-3H3
InChIKeyGMWIHTQZMBEPDH-UHFFFAOYSA-N
XLogP1.96
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine?
The IUPAC name of 1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine (CID 91921489) is 1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine.
What is the SMILES notation for 1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine?
The canonical SMILES for 1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine is CC(C)n1cc(CN2CCC(C3CCN(S(C)(=O)=O)CC3)C2)cn1.
What is the InChIKey of 1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine?
The InChIKey is GMWIHTQZMBEPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-14(2)21-12-15(10-18-21)11-19-7-4-17(13-19)16-5-8-20(9-6-16)24(3,22)23/h10,12,14,16-17H,4-9,11,13H2,1-3H3.
What are the key properties of 1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine?
1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine has a molecular weight of 354.52 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperidine is sourced from PubChem (CID 91921489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).