2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

C16H19ClN4O2 — CID 121178554

IUPAC2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C16H19ClN4O2/c1-16(2,23-14-5-3-12(17)4-6-14)15(22)20-10-7-13(11-20)21-18-8-9-19-21/h3-6,8-9,13H,7,10-11H2,1-2H3
InChIKeyVHTSWYBFBJNHKY-UHFFFAOYSA-N
MW334.81 g/mol
LogP2.56
Rot. Bonds4

About 2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one

2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 121178554) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID121178554
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(n2nccn2)C1
InChIInChI=1S/C16H19ClN4O2/c1-16(2,23-14-5-3-12(17)4-6-14)15(22)20-10-7-13(11-20)21-18-8-9-19-21/h3-6,8-9,13H,7,10-11H2,1-2H3
InChIKeyVHTSWYBFBJNHKY-UHFFFAOYSA-N
XLogP2.56
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 114680050
1-[2-(4-chlorophenoxy)-2-methylpropanoyl]pyrrolidine-3-carboxamide
CID 56813709
2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178537
1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-4-carboxamide
CID 754662
2-(4-chlorophenoxy)-1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 90639127
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 167632774
3-[1-[2-(4-chlorophenoxy)-2-methylpropanoyl]azetidin-3-yl]imidazolidine-2,4-dione
CID 121159364
methyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate
CID 108754829
2-(4-chlorophenoxy)-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]-2-methylpropan-1-one
CID 24615476
2-(4-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-methylpropan-1-one
CID 25474118
2-(4-fluorophenoxy)-2-methyl-1-(3-piperazin-1-ylpyrrolidin-1-yl)propan-1-one
CID 120997590
2-(4-chlorophenoxy)-2-methyl-1-(3-pyridin-2-yloxyazetidin-1-yl)propan-1-one
CID 122247157

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 121178554) is 2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(n2nccn2)C1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is VHTSWYBFBJNHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-16(2,23-14-5-3-12(17)4-6-14)15(22)20-10-7-13(11-20)21-18-8-9-19-21/h3-6,8-9,13H,7,10-11H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one?
2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 334.81 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 121178554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).