1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C19H32N4O3S — CID 91921428

IUPAC1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC(C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C19H32N4O3S/c1-14-18(15(2)21(3)20-14)5-6-19(24)22-10-7-17(13-22)16-8-11-23(12-9-16)27(4,25)26/h16-17H,5-13H2,1-4H3
InChIKeyFCKZFVFBJDETIQ-UHFFFAOYSA-N
MW396.56 g/mol
LogP1.49
Rot. Bonds5

About 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 91921428) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID91921428
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCC(C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C19H32N4O3S/c1-14-18(15(2)21(3)20-14)5-6-19(24)22-10-7-17(13-22)16-8-11-23(12-9-16)27(4,25)26/h16-17H,5-13H2,1-4H3
InChIKeyFCKZFVFBJDETIQ-UHFFFAOYSA-N
XLogP1.49
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 91921428) is 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCC(C2CCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is FCKZFVFBJDETIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-14-18(15(2)21(3)20-14)5-6-19(24)22-10-7-17(13-22)16-8-11-23(12-9-16)27(4,25)26/h16-17H,5-13H2,1-4H3.
What are the key properties of 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 396.56 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 91921428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).