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

C19H13F3N2O3 — CID 137205937

IUPAC4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C1=NNC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H13F3N2O3/c20-19(21,22)11-7-5-10(6-8-11)13-9-14(24-23-13)16-17(25)12-3-1-2-4-15(12)27-18(16)26/h1-8,13,23,25H,9H2
InChIKeyDMYQHFVDTQFCPW-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.96
Rot. Bonds2

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

4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one (PubChem CID 137205937) has the molecular formula C19H13F3N2O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
PubChem CID137205937
Molecular FormulaC19H13F3N2O3
Molecular Weight374.32 g/mol
Exact Mass374.09
IUPAC Name4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C1=NNC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C19H13F3N2O3/c20-19(21,22)11-7-5-10(6-8-11)13-9-14(24-23-13)16-17(25)12-3-1-2-4-15(12)27-18(16)26/h1-8,13,23,25H,9H2
InChIKeyDMYQHFVDTQFCPW-UHFFFAOYSA-N
XLogP3.96
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one (CID 137205937) is 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one is O=c1oc2ccccc2c(O)c1C1=NNC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
The InChIKey is DMYQHFVDTQFCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3/c20-19(21,22)11-7-5-10(6-8-11)13-9-14(24-23-13)16-17(25)12-3-1-2-4-15(12)27-18(16)26/h1-8,13,23,25H,9H2.
What are the key properties of 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one?
4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one has a molecular weight of 374.32 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one is sourced from PubChem (CID 137205937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).