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

C16H22F2N2O2 — CID 155060679

IUPACmethyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3cc(C(C)(F)F)n(C)n3)(CC1)CC2
InChIInChI=1S/C16H22F2N2O2/c1-14(17,18)12-10-11(19-20(12)2)15-4-7-16(8-5-15,9-6-15)13(21)22-3/h10H,4-9H2,1-3H3
InChIKeyXDVMKAVIMCUCFQ-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.30
Rot. Bonds3

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

methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 155060679) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID155060679
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namemethyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3cc(C(C)(F)F)n(C)n3)(CC1)CC2
InChIInChI=1S/C16H22F2N2O2/c1-14(17,18)12-10-11(19-20(12)2)15-4-7-16(8-5-15,9-6-15)13(21)22-3/h10H,4-9H2,1-3H3
InChIKeyXDVMKAVIMCUCFQ-UHFFFAOYSA-N
XLogP3.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate (CID 155060679) is methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(c3cc(C(C)(F)F)n(C)n3)(CC1)CC2.
What is the InChIKey of methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is XDVMKAVIMCUCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-14(17,18)12-10-11(19-20(12)2)15-4-7-16(8-5-15,9-6-15)13(21)22-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 155060679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).