3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate

C18H22N4O3 — CID 18612458

IUPAC3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate
SMILESCc1cc(C(=O)N2CCC2C(=O)OCCCc2cccnc2)nn1C
InChIInChI=1S/C18H22N4O3/c1-13-11-15(20-21(13)2)17(23)22-9-7-16(22)18(24)25-10-4-6-14-5-3-8-19-12-14/h3,5,8,11-12,16H,4,6-7,9-10H2,1-2H3
InChIKeyVOXQXCBNMMHIPU-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.51
Rot. Bonds6

About 3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate

3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate (PubChem CID 18612458) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate
PubChem CID18612458
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate
SMILESCc1cc(C(=O)N2CCC2C(=O)OCCCc2cccnc2)nn1C
InChIInChI=1S/C18H22N4O3/c1-13-11-15(20-21(13)2)17(23)22-9-7-16(22)18(24)25-10-4-6-14-5-3-8-19-12-14/h3,5,8,11-12,16H,4,6-7,9-10H2,1-2H3
InChIKeyVOXQXCBNMMHIPU-UHFFFAOYSA-N
XLogP1.51
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate?
The IUPAC name of 3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate (CID 18612458) is 3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate?
The canonical SMILES for 3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate is Cc1cc(C(=O)N2CCC2C(=O)OCCCc2cccnc2)nn1C.
What is the InChIKey of 3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate?
The InChIKey is VOXQXCBNMMHIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13-11-15(20-21(13)2)17(23)22-9-7-16(22)18(24)25-10-4-6-14-5-3-8-19-12-14/h3,5,8,11-12,16H,4,6-7,9-10H2,1-2H3.
What are the key properties of 3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate?
3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 1-(1,5-dimethylpyrazole-3-carbonyl)azetidine-2-carboxylate is sourced from PubChem (CID 18612458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).