methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate

C17H23FN2O2 — CID 155060409

IUPACmethyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3cc(C4(F)CC4)n(C)n3)(CC1)CC2
InChIInChI=1S/C17H23FN2O2/c1-20-13(17(18)9-10-17)11-12(19-20)15-3-6-16(7-4-15,8-5-15)14(21)22-2/h11H,3-10H2,1-2H3
InChIKeyQFZDUGKLZILNJH-UHFFFAOYSA-N
MW306.38 g/mol
LogP3.14
Rot. Bonds3

About methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 155060409) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID155060409
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Namemethyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3cc(C4(F)CC4)n(C)n3)(CC1)CC2
InChIInChI=1S/C17H23FN2O2/c1-20-13(17(18)9-10-17)11-12(19-20)15-3-6-16(7-4-15,8-5-15)14(21)22-2/h11H,3-10H2,1-2H3
InChIKeyQFZDUGKLZILNJH-UHFFFAOYSA-N
XLogP3.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate (CID 155060409) is methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(c3cc(C4(F)CC4)n(C)n3)(CC1)CC2.
What is the InChIKey of methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is QFZDUGKLZILNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-20-13(17(18)9-10-17)11-12(19-20)15-3-6-16(7-4-15,8-5-15)14(21)22-2/h11H,3-10H2,1-2H3.
What are the key properties of methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 155060409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).