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

C22H32ClN3O5 — CID 19777304

IUPAC5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;dihydrate;hydrochloride
SMILESCOc1ccc(C2CC(=O)N(Cc3cccnc3)N2C)cc1OC1CCCC1.Cl.O.O
InChIInChI=1S/C22H27N3O3.ClH.2H2O/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;2*1H2
InChIKeyBKQICKDWGDHBHB-UHFFFAOYSA-N
MW453.97 g/mol
LogP2.50
Rot. Bonds6

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

5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;dihydrate;hydrochloride (PubChem CID 19777304) has the molecular formula C22H32ClN3O5 and a molecular weight of 453.97 g/mol. Its IUPAC name is 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;dihydrate;hydrochloride.

Molecular Properties

Compound Name5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;dihydrate;hydrochloride
PubChem CID19777304
Molecular FormulaC22H32ClN3O5
Molecular Weight453.97 g/mol
Exact Mass453.20
IUPAC Name5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;dihydrate;hydrochloride
SMILESCOc1ccc(C2CC(=O)N(Cc3cccnc3)N2C)cc1OC1CCCC1.Cl.O.O
InChIInChI=1S/C22H27N3O3.ClH.2H2O/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;2*1H2
InChIKeyBKQICKDWGDHBHB-UHFFFAOYSA-N
XLogP2.50
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 52.50
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;dihydrate;hydrochloride?
The IUPAC name of 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;dihydrate;hydrochloride (CID 19777304) is 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;dihydrate;hydrochloride.
What is the SMILES notation for 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;dihydrate;hydrochloride?
The canonical SMILES for 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;dihydrate;hydrochloride is COc1ccc(C2CC(=O)N(Cc3cccnc3)N2C)cc1OC1CCCC1.Cl.O.O.
What is the InChIKey of 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;dihydrate;hydrochloride?
The InChIKey is BKQICKDWGDHBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.ClH.2H2O/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;2*1H2.
What are the key properties of 5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;dihydrate;hydrochloride?
5-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-2-(pyridin-3-ylmethyl)pyrazolidin-3-one;dihydrate;hydrochloride has a molecular weight of 453.97 g/mol, XLogP of 2.50, 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;dihydrate;hydrochloride is sourced from PubChem (CID 19777304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).