benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H25N3O3 — CID 171937565

IUPACbenzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCn1ccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)n1
InChIInChI=1S/C21H25N3O3/c1-23-11-10-19(22-23)20(25)16-12-17-8-5-9-18(13-16)24(17)21(26)27-14-15-6-3-2-4-7-15/h2-4,6-7,10-11,16-18H,5,8-9,12-14H2,1H3
InChIKeyIINZVXUJJDRONQ-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.57
Rot. Bonds4

About benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937565) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937565
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namebenzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCn1ccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)n1
InChIInChI=1S/C21H25N3O3/c1-23-11-10-19(22-23)20(25)16-12-17-8-5-9-18(13-16)24(17)21(26)27-14-15-6-3-2-4-7-15/h2-4,6-7,10-11,16-18H,5,8-9,12-14H2,1H3
InChIKeyIINZVXUJJDRONQ-UHFFFAOYSA-N
XLogP3.57
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937553
benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945240
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(2,3-dimethylbut-2-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938683
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(2-imidazol-1-ylpyrimidine-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948774
benzyl 3-(1-methylpyrazol-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970902
benzyl 3-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940386
benzyl 3-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950196
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945202

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937565) is benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cn1ccc(C(=O)C2CC3CCCC(C2)N3C(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IINZVXUJJDRONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-23-11-10-19(22-23)20(25)16-12-17-8-5-9-18(13-16)24(17)21(26)27-14-15-6-3-2-4-7-15/h2-4,6-7,10-11,16-18H,5,8-9,12-14H2,1H3.
What are the key properties of benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).