methyl 1-non-8-ynylpyrazole-3-carboxylate

C14H20N2O2 — CID 166117834

IUPACmethyl 1-non-8-ynylpyrazole-3-carboxylate
SMILESC#CCCCCCCCn1ccc(C(=O)OC)n1
InChIInChI=1S/C14H20N2O2/c1-3-4-5-6-7-8-9-11-16-12-10-13(15-16)14(17)18-2/h1,10,12H,4-9,11H2,2H3
InChIKeyBUWAANJDTSFENR-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.64
Rot. Bonds8

About methyl 1-non-8-ynylpyrazole-3-carboxylate

methyl 1-non-8-ynylpyrazole-3-carboxylate (PubChem CID 166117834) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 1-non-8-ynylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-non-8-ynylpyrazole-3-carboxylate
PubChem CID166117834
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 1-non-8-ynylpyrazole-3-carboxylate
SMILESC#CCCCCCCCn1ccc(C(=O)OC)n1
InChIInChI=1S/C14H20N2O2/c1-3-4-5-6-7-8-9-11-16-12-10-13(15-16)14(17)18-2/h1,10,12H,4-9,11H2,2H3
InChIKeyBUWAANJDTSFENR-UHFFFAOYSA-N
XLogP2.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-non-8-ynylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-non-8-ynylpyrazole-3-carboxylate (CID 166117834) is methyl 1-non-8-ynylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-non-8-ynylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-non-8-ynylpyrazole-3-carboxylate is C#CCCCCCCCn1ccc(C(=O)OC)n1.
What is the InChIKey of methyl 1-non-8-ynylpyrazole-3-carboxylate?
The InChIKey is BUWAANJDTSFENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-4-5-6-7-8-9-11-16-12-10-13(15-16)14(17)18-2/h1,10,12H,4-9,11H2,2H3.
What are the key properties of methyl 1-non-8-ynylpyrazole-3-carboxylate?
methyl 1-non-8-ynylpyrazole-3-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-non-8-ynylpyrazole-3-carboxylate is sourced from PubChem (CID 166117834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).