4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one

C16H26N4O2 — CID 31097234

IUPAC4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCNC(=O)C1
InChIInChI=1S/C16H26N4O2/c1-11(2)9-20-13(4)14(12(3)18-20)5-6-16(22)19-8-7-17-15(21)10-19/h11H,5-10H2,1-4H3,(H,17,21)
InChIKeyNGVMUUMWNNCUJA-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.05
Rot. Bonds5

About 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one

4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one (PubChem CID 31097234) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one
PubChem CID31097234
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)N1CCNC(=O)C1
InChIInChI=1S/C16H26N4O2/c1-11(2)9-20-13(4)14(12(3)18-20)5-6-16(22)19-8-7-17-15(21)10-19/h11H,5-10H2,1-4H3,(H,17,21)
InChIKeyNGVMUUMWNNCUJA-UHFFFAOYSA-N
XLogP1.05
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one?
The IUPAC name of 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one (CID 31097234) is 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one.
What is the SMILES notation for 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one?
The canonical SMILES for 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one is Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one?
The InChIKey is NGVMUUMWNNCUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11(2)9-20-13(4)14(12(3)18-20)5-6-16(22)19-8-7-17-15(21)10-19/h11H,5-10H2,1-4H3,(H,17,21).
What are the key properties of 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one?
4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one has a molecular weight of 306.41 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]piperazin-2-one is sourced from PubChem (CID 31097234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).