4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one

C21H17F3N2O3 — CID 137205909

IUPAC4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
SMILESCc1cc2oc(=O)c(C3=NNC(c4ccc(C(F)(F)F)cc4)C3)c(O)c2cc1C
InChIInChI=1S/C21H17F3N2O3/c1-10-7-14-17(8-11(10)2)29-20(28)18(19(14)27)16-9-15(25-26-16)12-3-5-13(6-4-12)21(22,23)24/h3-8,15,25,27H,9H2,1-2H3
InChIKeyLWHFZEJMYHADII-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.57
Rot. Bonds2

About 4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one

4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one (PubChem CID 137205909) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
PubChem CID137205909
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
SMILESCc1cc2oc(=O)c(C3=NNC(c4ccc(C(F)(F)F)cc4)C3)c(O)c2cc1C
InChIInChI=1S/C21H17F3N2O3/c1-10-7-14-17(8-11(10)2)29-20(28)18(19(14)27)16-9-15(25-26-16)12-3-5-13(6-4-12)21(22,23)24/h3-8,15,25,27H,9H2,1-2H3
InChIKeyLWHFZEJMYHADII-UHFFFAOYSA-N
XLogP4.57
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The IUPAC name of 4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one (CID 137205909) is 4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The canonical SMILES for 4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one is Cc1cc2oc(=O)c(C3=NNC(c4ccc(C(F)(F)F)cc4)C3)c(O)c2cc1C.
What is the InChIKey of 4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The InChIKey is LWHFZEJMYHADII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-10-7-14-17(8-11(10)2)29-20(28)18(19(14)27)16-9-15(25-26-16)12-3-5-13(6-4-12)21(22,23)24/h3-8,15,25,27H,9H2,1-2H3.
What are the key properties of 4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one has a molecular weight of 402.37 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6,7-dimethyl-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 137205909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).