4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole

C17H22ClN3O2 — CID 135110123

IUPAC4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole
SMILESCOc1ccc(OC)c(C2CCN(CCn3cc(Cl)cn3)C2)c1
InChIInChI=1S/C17H22ClN3O2/c1-22-15-3-4-17(23-2)16(9-15)13-5-6-20(11-13)7-8-21-12-14(18)10-19-21/h3-4,9-10,12-13H,5-8,11H2,1-2H3
InChIKeyMBDMUEXZQOLFFH-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.04
Rot. Bonds6

About 4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole

4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole (PubChem CID 135110123) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole.

Molecular Properties

Compound Name4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole
PubChem CID135110123
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole
SMILESCOc1ccc(OC)c(C2CCN(CCn3cc(Cl)cn3)C2)c1
InChIInChI=1S/C17H22ClN3O2/c1-22-15-3-4-17(23-2)16(9-15)13-5-6-20(11-13)7-8-21-12-14(18)10-19-21/h3-4,9-10,12-13H,5-8,11H2,1-2H3
InChIKeyMBDMUEXZQOLFFH-UHFFFAOYSA-N
XLogP3.04
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]benzimidazole
CID 135098174
(3S)-3-(2,5-dimethoxyphenyl)-1-[(E)-2-methylbut-2-enyl]pyrrolidine
CID 95134904
[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 95527939
2-[[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-imidazole
CID 50953533
4-chloro-1-[2-[2-(3-methoxyphenyl)azetidin-1-yl]ethyl]pyrazole
CID 91839644
(3R)-3-(2,5-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine
CID 95135764
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazole
CID 95122209
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4-methylphenol
CID 95129075
2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 135101627
3-(2,5-dimethoxyphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 122561054
2-[[(3R)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95714982
1-[2-[3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol
CID 141405346

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole?
The IUPAC name of 4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole (CID 135110123) is 4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole.
What is the SMILES notation for 4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole?
The canonical SMILES for 4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole is COc1ccc(OC)c(C2CCN(CCn3cc(Cl)cn3)C2)c1.
What is the InChIKey of 4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole?
The InChIKey is MBDMUEXZQOLFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-22-15-3-4-17(23-2)16(9-15)13-5-6-20(11-13)7-8-21-12-14(18)10-19-21/h3-4,9-10,12-13H,5-8,11H2,1-2H3.
What are the key properties of 4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole?
4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole has a molecular weight of 335.84 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethyl]pyrazole is sourced from PubChem (CID 135110123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).