methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate

C17H26N2O2 — CID 155060369

IUPACmethyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3cc(C(C)C)n(C)n3)(CC1)CC2
InChIInChI=1S/C17H26N2O2/c1-12(2)13-11-14(18-19(13)3)16-5-8-17(9-6-16,10-7-16)15(20)21-4/h11-12H,5-10H2,1-4H3
InChIKeyBFOFZIHHJLUPFG-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.31
Rot. Bonds3

About methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate

methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 155060369) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate
PubChem CID155060369
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(c3cc(C(C)C)n(C)n3)(CC1)CC2
InChIInChI=1S/C17H26N2O2/c1-12(2)13-11-14(18-19(13)3)16-5-8-17(9-6-16,10-7-16)15(20)21-4/h11-12H,5-10H2,1-4H3
InChIKeyBFOFZIHHJLUPFG-UHFFFAOYSA-N
XLogP3.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate (CID 155060369) is methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(c3cc(C(C)C)n(C)n3)(CC1)CC2.
What is the InChIKey of methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is BFOFZIHHJLUPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(2)13-11-14(18-19(13)3)16-5-8-17(9-6-16,10-7-16)15(20)21-4/h11-12H,5-10H2,1-4H3.
What are the key properties of methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 155060369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).