2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one

C21H26N6O3 — CID 154877978

IUPAC2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccccc1OC(C)C(=O)N1CCC[C@@H]1Cn1cc(-c2ccn(C)n2)nn1
InChIInChI=1S/C21H26N6O3/c1-15(30-20-9-5-4-8-19(20)29-3)21(28)27-11-6-7-16(27)13-26-14-18(22-24-26)17-10-12-25(2)23-17/h4-5,8-10,12,14-16H,6-7,11,13H2,1-3H3/t15?,16-/m1/s1
InChIKeyQHGBJIXLCQMNIT-OEMAIJDKSA-N
MW410.48 g/mol
LogP2.15
Rot. Bonds7

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

2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 154877978) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID154877978
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCOc1ccccc1OC(C)C(=O)N1CCC[C@@H]1Cn1cc(-c2ccn(C)n2)nn1
InChIInChI=1S/C21H26N6O3/c1-15(30-20-9-5-4-8-19(20)29-3)21(28)27-11-6-7-16(27)13-26-14-18(22-24-26)17-10-12-25(2)23-17/h4-5,8-10,12,14-16H,6-7,11,13H2,1-3H3/t15?,16-/m1/s1
InChIKeyQHGBJIXLCQMNIT-OEMAIJDKSA-N
XLogP2.15
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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N-(2-methoxyphenyl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
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CID 71917448
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1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-phenoxypropan-1-one
CID 62469124
2-(4-methoxyphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651488
methyl 1-[2-(2-fluorophenoxy)propanoyl]pyrrolidine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one (CID 154877978) is 2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is COc1ccccc1OC(C)C(=O)N1CCC[C@@H]1Cn1cc(-c2ccn(C)n2)nn1.
What is the InChIKey of 2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is QHGBJIXLCQMNIT-OEMAIJDKSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-15(30-20-9-5-4-8-19(20)29-3)21(28)27-11-6-7-16(27)13-26-14-18(22-24-26)17-10-12-25(2)23-17/h4-5,8-10,12,14-16H,6-7,11,13H2,1-3H3/t15?,16-/m1/s1.
What are the key properties of 2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one?
2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 410.48 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenoxy)-1-[(2R)-2-[[4-(1-methylpyrazol-3-yl)triazol-1-yl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 154877978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).