(5-methyl-2-phenylpyrazol-3-yl) heptanoate

C17H22N2O2 — CID 155801802

IUPAC(5-methyl-2-phenylpyrazol-3-yl) heptanoate
SMILESCCCCCCC(=O)Oc1cc(C)nn1-c1ccccc1
InChIInChI=1S/C17H22N2O2/c1-3-4-5-9-12-17(20)21-16-13-14(2)18-19(16)15-10-7-6-8-11-15/h6-8,10-11,13H,3-5,9,12H2,1-2H3
InChIKeyDNMDYPGTOSBASV-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.06
Rot. Bonds7

About (5-methyl-2-phenylpyrazol-3-yl) heptanoate

(5-methyl-2-phenylpyrazol-3-yl) heptanoate (PubChem CID 155801802) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (5-methyl-2-phenylpyrazol-3-yl) heptanoate.

Molecular Properties

Compound Name(5-methyl-2-phenylpyrazol-3-yl) heptanoate
PubChem CID155801802
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(5-methyl-2-phenylpyrazol-3-yl) heptanoate
SMILESCCCCCCC(=O)Oc1cc(C)nn1-c1ccccc1
InChIInChI=1S/C17H22N2O2/c1-3-4-5-9-12-17(20)21-16-13-14(2)18-19(16)15-10-7-6-8-11-15/h6-8,10-11,13H,3-5,9,12H2,1-2H3
InChIKeyDNMDYPGTOSBASV-UHFFFAOYSA-N
XLogP4.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) heptanoate?
The IUPAC name of (5-methyl-2-phenylpyrazol-3-yl) heptanoate (CID 155801802) is (5-methyl-2-phenylpyrazol-3-yl) heptanoate.
What is the SMILES notation for (5-methyl-2-phenylpyrazol-3-yl) heptanoate?
The canonical SMILES for (5-methyl-2-phenylpyrazol-3-yl) heptanoate is CCCCCCC(=O)Oc1cc(C)nn1-c1ccccc1.
What is the InChIKey of (5-methyl-2-phenylpyrazol-3-yl) heptanoate?
The InChIKey is DNMDYPGTOSBASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-4-5-9-12-17(20)21-16-13-14(2)18-19(16)15-10-7-6-8-11-15/h6-8,10-11,13H,3-5,9,12H2,1-2H3.
What are the key properties of (5-methyl-2-phenylpyrazol-3-yl) heptanoate?
(5-methyl-2-phenylpyrazol-3-yl) heptanoate has a molecular weight of 286.38 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenylpyrazol-3-yl) heptanoate is sourced from PubChem (CID 155801802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).