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

C25H25ClN4O — CID 95831835

IUPAC5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline
SMILESClc1cccc(OCCc2cc([C@@H]3CCN(Cc4cccc5ncccc45)C3)n[nH]2)c1
InChIInChI=1S/C25H25ClN4O/c26-20-5-2-6-22(14-20)31-13-10-21-15-25(29-28-21)19-9-12-30(17-19)16-18-4-1-8-24-23(18)7-3-11-27-24/h1-8,11,14-15,19H,9-10,12-13,16-17H2,(H,28,29)/t19-/m1/s1
InChIKeyLCBGXAHYVXGGOB-LJQANCHMSA-N
MW432.96 g/mol
LogP5.22
Rot. Bonds7

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

5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline (PubChem CID 95831835) has the molecular formula C25H25ClN4O and a molecular weight of 432.96 g/mol. Its IUPAC name is 5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline
PubChem CID95831835
Molecular FormulaC25H25ClN4O
Molecular Weight432.96 g/mol
Exact Mass432.17
IUPAC Name5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline
SMILESClc1cccc(OCCc2cc([C@@H]3CCN(Cc4cccc5ncccc45)C3)n[nH]2)c1
InChIInChI=1S/C25H25ClN4O/c26-20-5-2-6-22(14-20)31-13-10-21-15-25(29-28-21)19-9-12-30(17-19)16-18-4-1-8-24-23(18)7-3-11-27-24/h1-8,11,14-15,19H,9-10,12-13,16-17H2,(H,28,29)/t19-/m1/s1
InChIKeyLCBGXAHYVXGGOB-LJQANCHMSA-N
XLogP5.22
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.96
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline?
The IUPAC name of 5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline (CID 95831835) is 5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline.
What is the SMILES notation for 5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline?
The canonical SMILES for 5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline is Clc1cccc(OCCc2cc([C@@H]3CCN(Cc4cccc5ncccc45)C3)n[nH]2)c1.
What is the InChIKey of 5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline?
The InChIKey is LCBGXAHYVXGGOB-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25ClN4O/c26-20-5-2-6-22(14-20)31-13-10-21-15-25(29-28-21)19-9-12-30(17-19)16-18-4-1-8-24-23(18)7-3-11-27-24/h1-8,11,14-15,19H,9-10,12-13,16-17H2,(H,28,29)/t19-/m1/s1.
What are the key properties of 5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline?
5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline has a molecular weight of 432.96 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-[5-[2-(3-chlorophenoxy)ethyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]methyl]quinoline is sourced from PubChem (CID 95831835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).