methyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate

C21H38N2O2 — CID 176515757

IUPACmethyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate
SMILESCCCCCCc1cc(CCCCCCCCC(=O)OC)n(CC)n1
InChIInChI=1S/C21H38N2O2/c1-4-6-7-12-15-19-18-20(23(5-2)22-19)16-13-10-8-9-11-14-17-21(24)25-3/h18H,4-17H2,1-3H3
InChIKeyDOWDJMICBUIXMZ-UHFFFAOYSA-N
MW350.55 g/mol
LogP5.47
Rot. Bonds15

About methyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate

methyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate (PubChem CID 176515757) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is methyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate.

Molecular Properties

Compound Namemethyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate
PubChem CID176515757
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Namemethyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate
SMILESCCCCCCc1cc(CCCCCCCCC(=O)OC)n(CC)n1
InChIInChI=1S/C21H38N2O2/c1-4-6-7-12-15-19-18-20(23(5-2)22-19)16-13-10-8-9-11-14-17-21(24)25-3/h18H,4-17H2,1-3H3
InChIKeyDOWDJMICBUIXMZ-UHFFFAOYSA-N
XLogP5.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.47
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 methyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate?
The IUPAC name of methyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate (CID 176515757) is methyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate.
What is the SMILES notation for methyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate?
The canonical SMILES for methyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate is CCCCCCc1cc(CCCCCCCCC(=O)OC)n(CC)n1.
What is the InChIKey of methyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate?
The InChIKey is DOWDJMICBUIXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-4-6-7-12-15-19-18-20(23(5-2)22-19)16-13-10-8-9-11-14-17-21(24)25-3/h18H,4-17H2,1-3H3.
What are the key properties of methyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate?
methyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate has a molecular weight of 350.55 g/mol, XLogP of 5.47, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(1-ethyl-3-hexylpyrazol-5-yl)nonanoate is sourced from PubChem (CID 176515757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).