6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one

C21H19FN2O3 — CID 135649257

IUPAC6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
SMILESCc1cc2oc(=O)c(C)c(C)c2c(O)c1C1=NNC(c2cccc(F)c2)C1
InChIInChI=1S/C21H19FN2O3/c1-10-7-17-19(11(2)12(3)21(26)27-17)20(25)18(10)16-9-15(23-24-16)13-5-4-6-14(22)8-13/h4-8,15,23,25H,9H2,1-3H3
InChIKeyNMQZNCYOTLTMFN-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.00
Rot. Bonds2

About 6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one

6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one (PubChem CID 135649257) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is 6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one.

Molecular Properties

Compound Name6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
PubChem CID135649257
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
SMILESCc1cc2oc(=O)c(C)c(C)c2c(O)c1C1=NNC(c2cccc(F)c2)C1
InChIInChI=1S/C21H19FN2O3/c1-10-7-17-19(11(2)12(3)21(26)27-17)20(25)18(10)16-9-15(23-24-16)13-5-4-6-14(22)8-13/h4-8,15,23,25H,9H2,1-3H3
InChIKeyNMQZNCYOTLTMFN-UHFFFAOYSA-N
XLogP4.00
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one?
The IUPAC name of 6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one (CID 135649257) is 6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one.
What is the SMILES notation for 6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one?
The canonical SMILES for 6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one is Cc1cc2oc(=O)c(C)c(C)c2c(O)c1C1=NNC(c2cccc(F)c2)C1.
What is the InChIKey of 6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one?
The InChIKey is NMQZNCYOTLTMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-10-7-17-19(11(2)12(3)21(26)27-17)20(25)18(10)16-9-15(23-24-16)13-5-4-6-14(22)8-13/h4-8,15,23,25H,9H2,1-3H3.
What are the key properties of 6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one?
6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one has a molecular weight of 366.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one is sourced from PubChem (CID 135649257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).