2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one

C18H24N4O2 — CID 126445455

IUPAC2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)(C)C(=O)N2CCC[C@H]2c2n[nH]c(C)n2)cc1
InChIInChI=1S/C18H24N4O2/c1-12-7-9-14(10-8-12)24-18(3,4)17(23)22-11-5-6-15(22)16-19-13(2)20-21-16/h7-10,15H,5-6,11H2,1-4H3,(H,19,20,21)/t15-/m0/s1
InChIKeyIZUPHIBIDSJQRD-HNNXBMFYSA-N
MW328.42 g/mol
LogP2.94
Rot. Bonds4

About 2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one

2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 126445455) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID126445455
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)(C)C(=O)N2CCC[C@H]2c2n[nH]c(C)n2)cc1
InChIInChI=1S/C18H24N4O2/c1-12-7-9-14(10-8-12)24-18(3,4)17(23)22-11-5-6-15(22)16-19-13(2)20-21-16/h7-10,15H,5-6,11H2,1-4H3,(H,19,20,21)/t15-/m0/s1
InChIKeyIZUPHIBIDSJQRD-HNNXBMFYSA-N
XLogP2.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-2-methyl-1-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 97105106
(5-methyl-1H-indol-2-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 126446207
1-[(2S)-2-[5-(6-amino-3-pyridinyl)-2-pyridinyl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)-2-methylpropan-1-one
CID 92615839
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 99994061
[(2S,4S)-4-hydroxy-4-(trifluoromethyl)pyrrolidin-2-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 166434031
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 77091112
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 99972032
2-(4-methoxyphenoxy)-2-methyl-1-[(2S)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92622976
(3-methylphenyl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 110194764
2-(5-methoxy-2-pyridinyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128970102
(2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 138049476
1H-indazol-3-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 77079275

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one (CID 126445455) is 2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one is Cc1ccc(OC(C)(C)C(=O)N2CCC[C@H]2c2n[nH]c(C)n2)cc1.
What is the InChIKey of 2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is IZUPHIBIDSJQRD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12-7-9-14(10-8-12)24-18(3,4)17(23)22-11-5-6-15(22)16-19-13(2)20-21-16/h7-10,15H,5-6,11H2,1-4H3,(H,19,20,21)/t15-/m0/s1.
What are the key properties of 2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one?
2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 328.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylphenoxy)-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 126445455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).