2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one

C20H25N5O2 — CID 75473440

IUPAC2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCC1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C20H25N5O2/c1-14(2)19(26)24-10-6-9-18(24)20(27)23-11-16(12-23)25-13-17(21-22-25)15-7-4-3-5-8-15/h3-5,7-8,13-14,16,18H,6,9-12H2,1-2H3
InChIKeyBPAFYFHTPYUMLZ-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.98
Rot. Bonds4

About 2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one

2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 75473440) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
PubChem CID75473440
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCC1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C20H25N5O2/c1-14(2)19(26)24-10-6-9-18(24)20(27)23-11-16(12-23)25-13-17(21-22-25)15-7-4-3-5-8-15/h3-5,7-8,13-14,16,18H,6,9-12H2,1-2H3
InChIKeyBPAFYFHTPYUMLZ-UHFFFAOYSA-N
XLogP1.98
TPSA71.33 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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one (CID 75473440) is 2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one is CC(C)C(=O)N1CCCC1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is BPAFYFHTPYUMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-14(2)19(26)24-10-6-9-18(24)20(27)23-11-16(12-23)25-13-17(21-22-25)15-7-4-3-5-8-15/h3-5,7-8,13-14,16,18H,6,9-12H2,1-2H3.
What are the key properties of 2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one?
2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 367.45 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[3-(4-phenyltriazol-1-yl)azetidine-1-carbonyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 75473440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).