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

C18H24N4O3 — CID 97144470

IUPAC1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCOc1ccc(OC)c([C@@H]2CCN(C(=O)CCc3nncn3C)C2)c1
InChIInChI=1S/C18H24N4O3/c1-21-12-19-20-17(21)6-7-18(23)22-9-8-13(11-22)15-10-14(24-2)4-5-16(15)25-3/h4-5,10,12-13H,6-9,11H2,1-3H3/t13-/m1/s1
InChIKeyBFKDJSGYDLCLMA-CYBMUJFWSA-N
MW344.42 g/mol
LogP1.78
Rot. Bonds6

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

1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 97144470) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID97144470
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCOc1ccc(OC)c([C@@H]2CCN(C(=O)CCc3nncn3C)C2)c1
InChIInChI=1S/C18H24N4O3/c1-21-12-19-20-17(21)6-7-18(23)22-9-8-13(11-22)15-10-14(24-2)4-5-16(15)25-3/h4-5,10,12-13H,6-9,11H2,1-3H3/t13-/m1/s1
InChIKeyBFKDJSGYDLCLMA-CYBMUJFWSA-N
XLogP1.78
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70783790
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 118763073
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 70750807
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-pyridazin-3-ylmethanone
CID 70783397
(3S)-3-(2,5-dimethoxyphenyl)-N-[2-(1-methylpyrrol-2-yl)ethyl]pyrrolidine-1-carboxamide
CID 125438587
3-(2,4-dimethoxyphenyl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]propan-1-one
CID 90592217
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 70755395
2-(5-acetylthiophen-3-yl)-1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 70766776
(1-cyclohexyltriazol-4-yl)-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25311591
1-[2-[1-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]piperidin-4-yl]ethyl]pyrrolidin-2-one
CID 70714073
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 70741338
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 70712972

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (CID 97144470) is 1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is COc1ccc(OC)c([C@@H]2CCN(C(=O)CCc3nncn3C)C2)c1.
What is the InChIKey of 1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is BFKDJSGYDLCLMA-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-21-12-19-20-17(21)6-7-18(23)22-9-8-13(11-22)15-10-14(24-2)4-5-16(15)25-3/h4-5,10,12-13H,6-9,11H2,1-3H3/t13-/m1/s1.
What are the key properties of 1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 344.42 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 97144470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).