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

C17H22N4O2 — CID 118763073

IUPAC1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCOc1ccccc1C1CCCN1C(=O)CCc1nncn1C
InChIInChI=1S/C17H22N4O2/c1-20-12-18-19-16(20)9-10-17(22)21-11-5-7-14(21)13-6-3-4-8-15(13)23-2/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3
InChIKeyLQQJDUROFWAAJE-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.12
Rot. Bonds5

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

1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 118763073) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID118763073
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCOc1ccccc1C1CCCN1C(=O)CCc1nncn1C
InChIInChI=1S/C17H22N4O2/c1-20-12-18-19-16(20)9-10-17(22)21-11-5-7-14(21)13-6-3-4-8-15(13)23-2/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3
InChIKeyLQQJDUROFWAAJE-UHFFFAOYSA-N
XLogP2.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 125156811
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 118763003
1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 126428480
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391
4-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]pentan-1-one
CID 120562159
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119951145
1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 97144470
1-[2-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 72837856
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-[5-(morpholin-4-ylmethyl)tetrazol-1-yl]butan-1-one
CID 45199802
1-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94627552
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 56816814

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (CID 118763073) is 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is COc1ccccc1C1CCCN1C(=O)CCc1nncn1C.
What is the InChIKey of 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is LQQJDUROFWAAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-20-12-18-19-16(20)9-10-17(22)21-11-5-7-14(21)13-6-3-4-8-15(13)23-2/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3.
What are the key properties of 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 314.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 118763073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).