benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C20H23N3O2 — CID 171970902

IUPACbenzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCn1ccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)n1
InChIInChI=1S/C20H23N3O2/c1-22-11-10-19(21-22)16-12-17-8-5-9-18(13-16)23(17)20(24)25-14-15-6-3-2-4-7-15/h2-4,6-7,10-12,17-18H,5,8-9,13-14H2,1H3
InChIKeyVSBHARRLNRKHQH-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.77
Rot. Bonds3

About benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171970902) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171970902
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Namebenzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCn1ccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)n1
InChIInChI=1S/C20H23N3O2/c1-22-11-10-19(21-22)16-12-17-8-5-9-18(13-16)23(17)20(24)25-14-15-6-3-2-4-7-15/h2-4,6-7,10-12,17-18H,5,8-9,13-14H2,1H3
InChIKeyVSBHARRLNRKHQH-UHFFFAOYSA-N
XLogP3.77
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970903
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(2,3,6-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968246
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171971594
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
benzyl 3-(4-methoxycarbonylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968003
benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968197
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967166
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
benzyl 3-[4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967918

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171970902) is benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is Cn1ccc(C2=CC3CCCC(C2)N3C(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is VSBHARRLNRKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-22-11-10-19(21-22)16-12-17-8-5-9-18(13-16)23(17)20(24)25-14-15-6-3-2-4-7-15/h2-4,6-7,10-12,17-18H,5,8-9,13-14H2,1H3.
What are the key properties of benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171970902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).