3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one

C18H30N4O3S — CID 91910347

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCC(C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C18H30N4O3S/c1-13-17(14(2)20-19-13)4-5-18(23)21-9-6-16(12-21)15-7-10-22(11-8-15)26(3,24)25/h15-16H,4-12H2,1-3H3,(H,19,20)
InChIKeyOVWWUGOJZUFNSS-UHFFFAOYSA-N
MW382.53 g/mol
LogP1.48
Rot. Bonds5

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

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 91910347) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID91910347
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCC(C2CCN(S(C)(=O)=O)CC2)C1
InChIInChI=1S/C18H30N4O3S/c1-13-17(14(2)20-19-13)4-5-18(23)21-9-6-16(12-21)15-7-10-22(11-8-15)26(3,24)25/h15-16H,4-12H2,1-3H3,(H,19,20)
InChIKeyOVWWUGOJZUFNSS-UHFFFAOYSA-N
XLogP1.48
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (CID 91910347) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1CCC(C2CCN(S(C)(=O)=O)CC2)C1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is OVWWUGOJZUFNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-13-17(14(2)20-19-13)4-5-18(23)21-9-6-16(12-21)15-7-10-22(11-8-15)26(3,24)25/h15-16H,4-12H2,1-3H3,(H,19,20).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 382.53 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 91910347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).