8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one

C17H28N4O3 — CID 110201632

IUPAC8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCOCCNC(=O)CC1
InChIInChI=1S/C17H28N4O3/c1-13-15(14(2)20(3)19-13)5-6-17(23)21-9-4-11-24-12-8-18-16(22)7-10-21/h4-12H2,1-3H3,(H,18,22)
InChIKeyZFAQORZDPRESSX-UHFFFAOYSA-N
MW336.44 g/mol
LogP0.72
Rot. Bonds3

About 8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one

8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one (PubChem CID 110201632) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one.

Molecular Properties

Compound Name8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one
PubChem CID110201632
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCCOCCNC(=O)CC1
InChIInChI=1S/C17H28N4O3/c1-13-15(14(2)20(3)19-13)5-6-17(23)21-9-4-11-24-12-8-18-16(22)7-10-21/h4-12H2,1-3H3,(H,18,22)
InChIKeyZFAQORZDPRESSX-UHFFFAOYSA-N
XLogP0.72
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one?
The IUPAC name of 8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one (CID 110201632) is 8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one.
What is the SMILES notation for 8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one?
The canonical SMILES for 8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one is Cc1nn(C)c(C)c1CCC(=O)N1CCCOCCNC(=O)CC1.
What is the InChIKey of 8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one?
The InChIKey is ZFAQORZDPRESSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-13-15(14(2)20(3)19-13)5-6-17(23)21-9-4-11-24-12-8-18-16(22)7-10-21/h4-12H2,1-3H3,(H,18,22).
What are the key properties of 8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one?
8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one has a molecular weight of 336.44 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-4,8-diazacycloundecan-5-one is sourced from PubChem (CID 110201632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).