3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one

C17H28N4O3S — CID 91910349

IUPAC3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1cnn(CCC(=O)N2CCC(C3CCN(S(C)(=O)=O)CC3)C2)c1
InChIInChI=1S/C17H28N4O3S/c1-14-11-18-20(12-14)8-6-17(22)19-7-3-16(13-19)15-4-9-21(10-5-15)25(2,23)24/h11-12,15-16H,3-10,13H2,1-2H3
InChIKeySDZNCFHMTJNWER-UHFFFAOYSA-N
MW368.50 g/mol
LogP1.10
Rot. Bonds5

About 3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one

3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 91910349) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID91910349
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1cnn(CCC(=O)N2CCC(C3CCN(S(C)(=O)=O)CC3)C2)c1
InChIInChI=1S/C17H28N4O3S/c1-14-11-18-20(12-14)8-6-17(22)19-7-3-16(13-19)15-4-9-21(10-5-15)25(2,23)24/h11-12,15-16H,3-10,13H2,1-2H3
InChIKeySDZNCFHMTJNWER-UHFFFAOYSA-N
XLogP1.10
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (CID 91910349) is 3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is Cc1cnn(CCC(=O)N2CCC(C3CCN(S(C)(=O)=O)CC3)C2)c1.
What is the InChIKey of 3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is SDZNCFHMTJNWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-14-11-18-20(12-14)8-6-17(22)19-7-3-16(13-19)15-4-9-21(10-5-15)25(2,23)24/h11-12,15-16H,3-10,13H2,1-2H3.
What are the key properties of 3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 368.50 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrazol-1-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 91910349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).