5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride

C22H28ClN3O3 — CID 19792764

IUPAC5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride
SMILESCOc1ccc(C2CC(=O)N(Cc3cccnc3)N2C)cc1OC1CCCC1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-24-19(13-22(26)25(24)15-16-6-5-11-23-14-16)17-9-10-20(27-2)21(12-17)28-18-7-3-4-8-18;/h5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3;1H
InChIKeyYQVQQIXOKOCSFG-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.15
Rot. Bonds6

About 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride

5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride (PubChem CID 19792764) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride.

Molecular Properties

Compound Name5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride
PubChem CID19792764
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride
SMILESCOc1ccc(C2CC(=O)N(Cc3cccnc3)N2C)cc1OC1CCCC1.Cl
InChIInChI=1S/C22H27N3O3.ClH/c1-24-19(13-22(26)25(24)15-16-6-5-11-23-14-16)17-9-10-20(27-2)21(12-17)28-18-7-3-4-8-18;/h5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3;1H
InChIKeyYQVQQIXOKOCSFG-UHFFFAOYSA-N
XLogP4.15
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride?
The IUPAC name of 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride (CID 19792764) is 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride.
What is the SMILES notation for 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride?
The canonical SMILES for 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride is COc1ccc(C2CC(=O)N(Cc3cccnc3)N2C)cc1OC1CCCC1.Cl.
What is the InChIKey of 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride?
The InChIKey is YQVQQIXOKOCSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH/c1-24-19(13-22(26)25(24)15-16-6-5-11-23-14-16)17-9-10-20(27-2)21(12-17)28-18-7-3-4-8-18;/h5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3;1H.
What are the key properties of 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride?
5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;hydrochloride is sourced from PubChem (CID 19792764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).