2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone

C21H22FN5O2 — CID 86858801

IUPAC2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)Cn2nnc(-c3ccc(F)c(C)c3)n2)cc1
InChIInChI=1S/C21H22FN5O2/c1-14-12-16(7-10-18(14)22)21-23-25-27(24-21)13-20(28)26-11-3-4-19(26)15-5-8-17(29-2)9-6-15/h5-10,12,19H,3-4,11,13H2,1-2H3
InChIKeyWMQVULYIOISVSN-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.16
Rot. Bonds5

About 2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone

2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 86858801) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID86858801
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(=O)Cn2nnc(-c3ccc(F)c(C)c3)n2)cc1
InChIInChI=1S/C21H22FN5O2/c1-14-12-16(7-10-18(14)22)21-23-25-27(24-21)13-20(28)26-11-3-4-19(26)15-5-8-17(29-2)9-6-15/h5-10,12,19H,3-4,11,13H2,1-2H3
InChIKeyWMQVULYIOISVSN-UHFFFAOYSA-N
XLogP3.16
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(3-methoxyphenyl)tetrazol-2-yl]ethanone
CID 41176677
1-cyclopropyl-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]ethanone
CID 166200587
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 34737061
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 16517366
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone
CID 9450405
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589837
N-[(1R)-1-cyclopropylethyl]-2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]acetamide
CID 94813253
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[5-(4-ethylphenyl)tetrazol-2-yl]ethanone
CID 42893053

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 86858801) is 2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(C2CCCN2C(=O)Cn2nnc(-c3ccc(F)c(C)c3)n2)cc1.
What is the InChIKey of 2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is WMQVULYIOISVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-14-12-16(7-10-18(14)22)21-23-25-27(24-21)13-20(28)26-11-3-4-19(26)15-5-8-17(29-2)9-6-15/h5-10,12,19H,3-4,11,13H2,1-2H3.
What are the key properties of 2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 395.44 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluoro-3-methylphenyl)tetrazol-2-yl]-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 86858801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).