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

C17H24N2O2 — CID 154683771

IUPACmethyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3cc(C4CC4)nn3C)(CC1)CC2
InChIInChI=1S/C17H24N2O2/c1-19-14(11-13(18-19)12-3-4-12)16-5-8-17(9-6-16,10-7-16)15(20)21-2/h11-12H,3-10H2,1-2H3
InChIKeyGKSOELSYUDEBDL-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.06
Rot. Bonds3

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

methyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 154683771) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is methyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID154683771
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Namemethyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3cc(C4CC4)nn3C)(CC1)CC2
InChIInChI=1S/C17H24N2O2/c1-19-14(11-13(18-19)12-3-4-12)16-5-8-17(9-6-16,10-7-16)15(20)21-2/h11-12H,3-10H2,1-2H3
InChIKeyGKSOELSYUDEBDL-UHFFFAOYSA-N
XLogP3.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Related Compounds

Methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate
CID 154683362
Methyl 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060348
Methyl 4-[5-(1,1-difluoroethyl)-2-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060380
Methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060409
4-[3-(1-Fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carbaldehyde
CID 155060454
Methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060679
Methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate
CID 155064352
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
3-[5-(2,5-Dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoic acid
CID 19851188
Methyl 1-(2,5-dimethylpyrazol-3-yl)cyclohexane-1-carboxylate
CID 140139510
4-(1-Methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carbaldehyde
CID 154682842
Ethene;methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate
CID 154683252

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate (CID 154683771) is methyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(c3cc(C4CC4)nn3C)(CC1)CC2.
What is the InChIKey of methyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is GKSOELSYUDEBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-19-14(11-13(18-19)12-3-4-12)16-5-8-17(9-6-16,10-7-16)15(20)21-2/h11-12H,3-10H2,1-2H3.
What are the key properties of methyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 154683771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).