methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

C19H24N2O5 — CID 71755243

IUPACmethyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESC=C(C)COc1ccc(C(CC(=O)OC)c2c(C)[nH][nH]c2=O)cc1OC
InChIInChI=1S/C19H24N2O5/c1-11(2)10-26-15-7-6-13(8-16(15)24-4)14(9-17(22)25-5)18-12(3)20-21-19(18)23/h6-8,14H,1,9-10H2,2-5H3,(H2,20,21,23)
InChIKeyKQLZJCRRYFCBSE-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.67
Rot. Bonds8

About methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (PubChem CID 71755243) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
PubChem CID71755243
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namemethyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate
SMILESC=C(C)COc1ccc(C(CC(=O)OC)c2c(C)[nH][nH]c2=O)cc1OC
InChIInChI=1S/C19H24N2O5/c1-11(2)10-26-15-7-6-13(8-16(15)24-4)14(9-17(22)25-5)18-12(3)20-21-19(18)23/h6-8,14H,1,9-10H2,2-5H3,(H2,20,21,23)
InChIKeyKQLZJCRRYFCBSE-UHFFFAOYSA-N
XLogP2.67
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The IUPAC name of methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate (CID 71755243) is methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate.
What is the SMILES notation for methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The canonical SMILES for methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is C=C(C)COc1ccc(C(CC(=O)OC)c2c(C)[nH][nH]c2=O)cc1OC.
What is the InChIKey of methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
The InChIKey is KQLZJCRRYFCBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-11(2)10-26-15-7-6-13(8-16(15)24-4)14(9-17(22)25-5)18-12(3)20-21-19(18)23/h6-8,14H,1,9-10H2,2-5H3,(H2,20,21,23).
What are the key properties of methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate?
methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate has a molecular weight of 360.41 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate is sourced from PubChem (CID 71755243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).