5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate

C16H22N2O6 — CID 139607094

IUPAC5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate
SMILESCOc1ccc(C2CC(=O)NN2C(=O)O)cc1OC1CCCC1.O
InChIInChI=1S/C16H20N2O5.H2O/c1-22-13-7-6-10(8-14(13)23-11-4-2-3-5-11)12-9-15(19)17-18(12)16(20)21;/h6-8,11-12H,2-5,9H2,1H3,(H,17,19)(H,20,21);1H2
InChIKeyDJSSKWFEOQLEOD-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.65
Rot. Bonds4

About 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate

5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate (PubChem CID 139607094) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate.

Molecular Properties

Compound Name5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate
PubChem CID139607094
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate
SMILESCOc1ccc(C2CC(=O)NN2C(=O)O)cc1OC1CCCC1.O
InChIInChI=1S/C16H20N2O5.H2O/c1-22-13-7-6-10(8-14(13)23-11-4-2-3-5-11)12-9-15(19)17-18(12)16(20)21;/h6-8,11-12H,2-5,9H2,1H3,(H,17,19)(H,20,21);1H2
InChIKeyDJSSKWFEOQLEOD-UHFFFAOYSA-N
XLogP1.65
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate?
The IUPAC name of 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate (CID 139607094) is 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate.
What is the SMILES notation for 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate?
The canonical SMILES for 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate is COc1ccc(C2CC(=O)NN2C(=O)O)cc1OC1CCCC1.O.
What is the InChIKey of 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate?
The InChIKey is DJSSKWFEOQLEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5.H2O/c1-22-13-7-6-10(8-14(13)23-11-4-2-3-5-11)12-9-15(19)17-18(12)16(20)21;/h6-8,11-12H,2-5,9H2,1H3,(H,17,19)(H,20,21);1H2.
What are the key properties of 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate?
5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate has a molecular weight of 338.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxopyrazolidine-1-carboxylic acid;hydrate is sourced from PubChem (CID 139607094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).