3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid

C19H22N2O5 — CID 18613292

IUPAC3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid
SMILESCn1nc(COC2CCCCO2)cc1-c1cccc(C(=O)CC(=O)O)c1
InChIInChI=1S/C19H22N2O5/c1-21-16(10-15(20-21)12-26-19-7-2-3-8-25-19)13-5-4-6-14(9-13)17(22)11-18(23)24/h4-6,9-10,19H,2-3,7-8,11-12H2,1H3,(H,23,24)
InChIKeyQSVNFLNPPLFJHP-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.79
Rot. Bonds7

About 3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid

3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid (PubChem CID 18613292) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid
PubChem CID18613292
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid
SMILESCn1nc(COC2CCCCO2)cc1-c1cccc(C(=O)CC(=O)O)c1
InChIInChI=1S/C19H22N2O5/c1-21-16(10-15(20-21)12-26-19-7-2-3-8-25-19)13-5-4-6-14(9-13)17(22)11-18(23)24/h4-6,9-10,19H,2-3,7-8,11-12H2,1H3,(H,23,24)
InChIKeyQSVNFLNPPLFJHP-UHFFFAOYSA-N
XLogP2.79
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid (CID 18613292) is 3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid is Cn1nc(COC2CCCCO2)cc1-c1cccc(C(=O)CC(=O)O)c1.
What is the InChIKey of 3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid?
The InChIKey is QSVNFLNPPLFJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-21-16(10-15(20-21)12-26-19-7-2-3-8-25-19)13-5-4-6-14(9-13)17(22)11-18(23)24/h4-6,9-10,19H,2-3,7-8,11-12H2,1H3,(H,23,24).
What are the key properties of 3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid?
3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid has a molecular weight of 358.39 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-methyl-3-(oxan-2-yloxymethyl)pyrazol-5-yl]phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 18613292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).