7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one

C19H22N2O4 — CID 7421245

IUPAC7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one
SMILESCc1nn(C[C@@H](O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1C
InChIInChI=1S/C19H22N2O4/c1-11-7-19(23)25-18-8-16(5-6-17(11)18)24-10-15(22)9-21-14(4)12(2)13(3)20-21/h5-8,15,22H,9-10H2,1-4H3/t15-/m1/s1
InChIKeyIKJJFDLZNOANAY-OAHLLOKOSA-N
MW342.40 g/mol
LogP2.66
Rot. Bonds5

About 7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one

7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one (PubChem CID 7421245) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one
PubChem CID7421245
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one
SMILESCc1nn(C[C@@H](O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1C
InChIInChI=1S/C19H22N2O4/c1-11-7-19(23)25-18-8-16(5-6-17(11)18)24-10-15(22)9-21-14(4)12(2)13(3)20-21/h5-8,15,22H,9-10H2,1-4H3/t15-/m1/s1
InChIKeyIKJJFDLZNOANAY-OAHLLOKOSA-N
XLogP2.66
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one (CID 7421245) is 7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one is Cc1nn(C[C@@H](O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1C.
What is the InChIKey of 7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one?
The InChIKey is IKJJFDLZNOANAY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11-7-19(23)25-18-8-16(5-6-17(11)18)24-10-15(22)9-21-14(4)12(2)13(3)20-21/h5-8,15,22H,9-10H2,1-4H3/t15-/m1/s1.
What are the key properties of 7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one?
7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one has a molecular weight of 342.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-hydroxy-3-(3,4,5-trimethylpyrazol-1-yl)propoxy]-4-methylchromen-2-one is sourced from PubChem (CID 7421245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).