methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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

C32H44F4N4O4 — CID 160786043

IUPACmethyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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
SMILESCOC(=O)C12CCC(c3cc(C(C)(F)F)n(C)n3)(CC1)CC2.COC(=O)C12CCC(c3cc(C(C)(F)F)nn3C)(CC1)CC2
InChIInChI=1S/2C16H22F2N2O2/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;1-14(17,18)11-10-12(20(2)19-11)15-4-7-16(8-5-15,9-6-15)13(21)22-3/h2*10H,4-9H2,1-3H3
InChIKeySBFJADXPSCSOMV-UHFFFAOYSA-N
MW624.72 g/mol
LogP6.59
Rot. Bonds6

About methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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

methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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 160786043) has the molecular formula C32H44F4N4O4 and a molecular weight of 624.72 g/mol. Its IUPAC name is methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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.

Molecular Properties

Compound Namemethyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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 CID160786043
Molecular FormulaC32H44F4N4O4
Molecular Weight624.72 g/mol
Exact Mass624.33
IUPAC Namemethyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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
SMILESCOC(=O)C12CCC(c3cc(C(C)(F)F)n(C)n3)(CC1)CC2.COC(=O)C12CCC(c3cc(C(C)(F)F)nn3C)(CC1)CC2
InChIInChI=1S/2C16H22F2N2O2/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;1-14(17,18)11-10-12(20(2)19-11)15-4-7-16(8-5-15,9-6-15)13(21)22-3/h2*10H,4-9H2,1-3H3
InChIKeySBFJADXPSCSOMV-UHFFFAOYSA-N
XLogP6.59
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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?
The IUPAC name of methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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 (CID 160786043) is methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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.
What is the SMILES notation for methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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?
The canonical SMILES for methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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 is COC(=O)C12CCC(c3cc(C(C)(F)F)n(C)n3)(CC1)CC2.COC(=O)C12CCC(c3cc(C(C)(F)F)nn3C)(CC1)CC2.
What is the InChIKey of methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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?
The InChIKey is SBFJADXPSCSOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22F2N2O2/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;1-14(17,18)11-10-12(20(2)19-11)15-4-7-16(8-5-15,9-6-15)13(21)22-3/h2*10H,4-9H2,1-3H3.
What are the key properties of methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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?
methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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 624.72 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-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 is sourced from PubChem (CID 160786043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).