ethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate

C15H24N4O3 — CID 126820318

IUPACethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C1CN(C(=O)Cc2c(C)n[nH]c2C)C1
InChIInChI=1S/C15H24N4O3/c1-5-22-15(21)9-18(4)12-7-19(8-12)14(20)6-13-10(2)16-17-11(13)3/h12H,5-9H2,1-4H3,(H,16,17)
InChIKeyPPDGZXOTGAFVLU-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.27
Rot. Bonds6

About ethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate

ethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate (PubChem CID 126820318) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate
PubChem CID126820318
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nameethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate
SMILESCCOC(=O)CN(C)C1CN(C(=O)Cc2c(C)n[nH]c2C)C1
InChIInChI=1S/C15H24N4O3/c1-5-22-15(21)9-18(4)12-7-19(8-12)14(20)6-13-10(2)16-17-11(13)3/h12H,5-9H2,1-4H3,(H,16,17)
InChIKeyPPDGZXOTGAFVLU-UHFFFAOYSA-N
XLogP0.27
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate (CID 126820318) is ethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate is CCOC(=O)CN(C)C1CN(C(=O)Cc2c(C)n[nH]c2C)C1.
What is the InChIKey of ethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate?
The InChIKey is PPDGZXOTGAFVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-5-22-15(21)9-18(4)12-7-19(8-12)14(20)6-13-10(2)16-17-11(13)3/h12H,5-9H2,1-4H3,(H,16,17).
What are the key properties of ethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate?
ethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate has a molecular weight of 308.38 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]-methylamino]acetate is sourced from PubChem (CID 126820318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).