5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one

C16H26N4O2 — CID 110201428

IUPAC5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one
SMILESCc1cnn(CCC(=O)N2CCCCCCNC(=O)CC2)c1
InChIInChI=1S/C16H26N4O2/c1-14-12-18-20(13-14)11-7-16(22)19-9-5-3-2-4-8-17-15(21)6-10-19/h12-13H,2-11H2,1H3,(H,17,21)
InChIKeyNMYKUVKHQKYCPK-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.49
Rot. Bonds3

About 5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one

5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201428) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one
PubChem CID110201428
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one
SMILESCc1cnn(CCC(=O)N2CCCCCCNC(=O)CC2)c1
InChIInChI=1S/C16H26N4O2/c1-14-12-18-20(13-14)11-7-16(22)19-9-5-3-2-4-8-17-15(21)6-10-19/h12-13H,2-11H2,1H3,(H,17,21)
InChIKeyNMYKUVKHQKYCPK-UHFFFAOYSA-N
XLogP1.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one (CID 110201428) is 5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one is Cc1cnn(CCC(=O)N2CCCCCCNC(=O)CC2)c1.
What is the InChIKey of 5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one?
The InChIKey is NMYKUVKHQKYCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-14-12-18-20(13-14)11-7-16(22)19-9-5-3-2-4-8-17-15(21)6-10-19/h12-13H,2-11H2,1H3,(H,17,21).
What are the key properties of 5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one?
5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one has a molecular weight of 306.41 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methylpyrazol-1-yl)propanoyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).