7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one

C13H7F3N2O4 — CID 164603786

IUPAC7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2cn[nH]c2)c(C(F)(F)F)oc2c(O)c(O)ccc12
InChIInChI=1S/C13H7F3N2O4/c14-13(15,16)12-8(5-3-17-18-4-5)9(20)6-1-2-7(19)10(21)11(6)22-12/h1-4,19,21H,(H,17,18)
InChIKeyNVBPLNVPLGFOCB-UHFFFAOYSA-N
MW312.20 g/mol
LogP2.61
Rot. Bonds1

About 7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one

7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one (PubChem CID 164603786) has the molecular formula C13H7F3N2O4 and a molecular weight of 312.20 g/mol. Its IUPAC name is 7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
PubChem CID164603786
Molecular FormulaC13H7F3N2O4
Molecular Weight312.20 g/mol
Exact Mass312.04
IUPAC Name7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one
SMILESO=c1c(-c2cn[nH]c2)c(C(F)(F)F)oc2c(O)c(O)ccc12
InChIInChI=1S/C13H7F3N2O4/c14-13(15,16)12-8(5-3-17-18-4-5)9(20)6-1-2-7(19)10(21)11(6)22-12/h1-4,19,21H,(H,17,18)
InChIKeyNVBPLNVPLGFOCB-UHFFFAOYSA-N
XLogP2.61
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-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 7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one (CID 164603786) is 7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one is O=c1c(-c2cn[nH]c2)c(C(F)(F)F)oc2c(O)c(O)ccc12.
What is the InChIKey of 7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
The InChIKey is NVBPLNVPLGFOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O4/c14-13(15,16)12-8(5-3-17-18-4-5)9(20)6-1-2-7(19)10(21)11(6)22-12/h1-4,19,21H,(H,17,18).
What are the key properties of 7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one?
7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one has a molecular weight of 312.20 g/mol, XLogP of 2.61, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-3-(1H-pyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 164603786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).