4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile

C17H10F3N3O3 — CID 155550977

IUPAC4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C17H10F3N3O3/c18-17(19,20)16-12(9-3-1-8(7-21)2-4-9)13(22-23-16)10-5-6-11(24)15(26)14(10)25/h1-6,24-26H,(H,22,23)
InChIKeyGJXFIQIBGAJRMR-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.75
Rot. Bonds2

About 4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile

4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile (PubChem CID 155550977) has the molecular formula C17H10F3N3O3 and a molecular weight of 361.28 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile
PubChem CID155550977
Molecular FormulaC17H10F3N3O3
Molecular Weight361.28 g/mol
Exact Mass361.07
IUPAC Name4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C17H10F3N3O3/c18-17(19,20)16-12(9-3-1-8(7-21)2-4-9)13(22-23-16)10-5-6-11(24)15(26)14(10)25/h1-6,24-26H,(H,22,23)
InChIKeyGJXFIQIBGAJRMR-UHFFFAOYSA-N
XLogP3.75
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Phenyl-5-(trifluoromethyl)-1H-pyrazol-3-YL)-1,3-benzenediol
CID 939600
4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol
CID 135567427
4-(4-(2-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl)benzene-1,3-diol
CID 2040010
4-(4-(4-Fluorophenyl)-5-methyl-1H-pyrazol-3-yl)-1,3-benzenediol
CID 764759
4-(5-methyl-4-phenyl-1H-pyrazol-3-yl)benzene-1,3-diol
CID 936920
2-[3-(3,4-dihydroxyphenyl)-1H-pyrazol-5-yl]benzene-1,3-diol
CID 135995957
yGsy2p-IN-1
CID 146673157
4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,3-diol
CID 1322439
4-[4-(4-Nitrophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzene-1,2,3-triol
CID 3585286
Cambridge id 6943858
CID 136664717
4-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]benzene-1,2,3-triol
CID 145988716
4-[4-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzene-1,2,3-triol
CID 145990081

Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile (CID 155550977) is 4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile is N#Cc1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile?
The InChIKey is GJXFIQIBGAJRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O3/c18-17(19,20)16-12(9-3-1-8(7-21)2-4-9)13(22-23-16)10-5-6-11(24)15(26)14(10)25/h1-6,24-26H,(H,22,23).
What are the key properties of 4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile?
4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile has a molecular weight of 361.28 g/mol, XLogP of 3.75, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-3-(2,3,4-trihydroxyphenyl)-1H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 155550977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).