[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone

C22H22FN3O3 — CID 78862201

IUPAC[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1OC
InChIInChI=1S/C22H22FN3O3/c1-28-20-10-7-15(12-21(20)29-2)19-4-3-11-26(19)22(27)18-13-17(24-25-18)14-5-8-16(23)9-6-14/h5-10,12-13,19H,3-4,11H2,1-2H3,(H,24,25)
InChIKeyFSRCKSLAWVEZLH-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.21
Rot. Bonds5

About [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone

[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 78862201) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID78862201
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1OC
InChIInChI=1S/C22H22FN3O3/c1-28-20-10-7-15(12-21(20)29-2)19-4-3-11-26(19)22(27)18-13-17(24-25-18)14-5-8-16(23)9-6-14/h5-10,12-13,19H,3-4,11H2,1-2H3,(H,24,25)
InChIKeyFSRCKSLAWVEZLH-UHFFFAOYSA-N
XLogP4.21
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95308695
[2-(3-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 70733375
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
CID 112810678
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 46957653
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 51939239
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 94618354
[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 97112593
[2-(furan-2-yl)pyrrolidin-1-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 70713236
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 32840665
[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 29357961

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (CID 78862201) is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is COc1ccc(C2CCCN2C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is FSRCKSLAWVEZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-28-20-10-7-15(12-21(20)29-2)19-4-3-11-26(19)22(27)18-13-17(24-25-18)14-5-8-16(23)9-6-14/h5-10,12-13,19H,3-4,11H2,1-2H3,(H,24,25).
What are the key properties of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 395.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 78862201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).