5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one

C16H26N4O3 — CID 110201507

IUPAC5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one
SMILESCCn1ccc(C(=O)N2CCCC(CO)CCNC(=O)CC2)n1
InChIInChI=1S/C16H26N4O3/c1-2-20-11-6-14(18-20)16(23)19-9-3-4-13(12-21)5-8-17-15(22)7-10-19/h6,11,13,21H,2-5,7-10,12H2,1H3,(H,17,22)
InChIKeyGHEHZCJVFXXBCC-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.64
Rot. Bonds3

About 5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one

5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one (PubChem CID 110201507) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one
PubChem CID110201507
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one
SMILESCCn1ccc(C(=O)N2CCCC(CO)CCNC(=O)CC2)n1
InChIInChI=1S/C16H26N4O3/c1-2-20-11-6-14(18-20)16(23)19-9-3-4-13(12-21)5-8-17-15(22)7-10-19/h6,11,13,21H,2-5,7-10,12H2,1H3,(H,17,22)
InChIKeyGHEHZCJVFXXBCC-UHFFFAOYSA-N
XLogP0.64
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one (CID 110201507) is 5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one is CCn1ccc(C(=O)N2CCCC(CO)CCNC(=O)CC2)n1.
What is the InChIKey of 5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one?
The InChIKey is GHEHZCJVFXXBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-2-20-11-6-14(18-20)16(23)19-9-3-4-13(12-21)5-8-17-15(22)7-10-19/h6,11,13,21H,2-5,7-10,12H2,1H3,(H,17,22).
What are the key properties of 5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one?
5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one has a molecular weight of 322.41 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazole-3-carbonyl)-9-(hydroxymethyl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).