2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine

C21H23ClN4O — CID 110267492

IUPAC2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
SMILESClc1ccccc1OCCc1cc(C2CCN(Cc3ccccn3)C2)n[nH]1
InChIInChI=1S/C21H23ClN4O/c22-19-6-1-2-7-21(19)27-12-9-17-13-20(25-24-17)16-8-11-26(14-16)15-18-5-3-4-10-23-18/h1-7,10,13,16H,8-9,11-12,14-15H2,(H,24,25)
InChIKeyXKTBJQHJCVJQJB-UHFFFAOYSA-N
MW382.90 g/mol
LogP4.07
Rot. Bonds7

About 2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine

2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine (PubChem CID 110267492) has the molecular formula C21H23ClN4O and a molecular weight of 382.90 g/mol. Its IUPAC name is 2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
PubChem CID110267492
Molecular FormulaC21H23ClN4O
Molecular Weight382.90 g/mol
Exact Mass382.16
IUPAC Name2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine
SMILESClc1ccccc1OCCc1cc(C2CCN(Cc3ccccn3)C2)n[nH]1
InChIInChI=1S/C21H23ClN4O/c22-19-6-1-2-7-21(19)27-12-9-17-13-20(25-24-17)16-8-11-26(14-16)15-18-5-3-4-10-23-18/h1-7,10,13,16H,8-9,11-12,14-15H2,(H,24,25)
InChIKeyXKTBJQHJCVJQJB-UHFFFAOYSA-N
XLogP4.07
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.90
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(2-chlorophenoxy)ethyl]-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole
CID 110261458
[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 95838076
(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
CID 95831432
5-[2-(2-chlorophenoxy)ethyl]-3-[(3R)-pyrrolidin-3-yl]-1H-pyrazole
CID 95804657
1-[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 110261548
1-[3-[5-[2-(2-methoxyphenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 110261325
1-[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 95831644
[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95831744
5-[2-(2-fluorophenoxy)ethyl]-3-[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]-1H-pyrazole
CID 95831342
[(3S)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95831637
[(3R)-3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 95831718
(2S)-2-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine
CID 124941763

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine?
The IUPAC name of 2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine (CID 110267492) is 2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine.
What is the SMILES notation for 2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine?
The canonical SMILES for 2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine is Clc1ccccc1OCCc1cc(C2CCN(Cc3ccccn3)C2)n[nH]1.
What is the InChIKey of 2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine?
The InChIKey is XKTBJQHJCVJQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O/c22-19-6-1-2-7-21(19)27-12-9-17-13-20(25-24-17)16-8-11-26(14-16)15-18-5-3-4-10-23-18/h1-7,10,13,16H,8-9,11-12,14-15H2,(H,24,25).
What are the key properties of 2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine?
2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine has a molecular weight of 382.90 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[2-(2-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]pyridine is sourced from PubChem (CID 110267492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).