4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol

C16H10F3N3O5 — CID 3585286

IUPAC4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol
SMILESO=[N+]([O-])c1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C16H10F3N3O5/c17-16(18,19)15-11(7-1-3-8(4-2-7)22(26)27)12(20-21-15)9-5-6-10(23)14(25)13(9)24/h1-6,23-25H,(H,20,21)
InChIKeySYXZFDGFXLDTIC-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.79
Rot. Bonds3

About 4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol

4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol (PubChem CID 3585286) has the molecular formula C16H10F3N3O5 and a molecular weight of 381.27 g/mol. Its IUPAC name is 4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol
PubChem CID3585286
Molecular FormulaC16H10F3N3O5
Molecular Weight381.27 g/mol
Exact Mass381.06
IUPAC Name4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol
SMILESO=[N+]([O-])c1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C16H10F3N3O5/c17-16(18,19)15-11(7-1-3-8(4-2-7)22(26)27)12(20-21-15)9-5-6-10(23)14(25)13(9)24/h1-6,23-25H,(H,20,21)
InChIKeySYXZFDGFXLDTIC-UHFFFAOYSA-N
XLogP3.79
TPSA132.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol?
The IUPAC name of 4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol (CID 3585286) is 4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol?
The canonical SMILES for 4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol is O=[N+]([O-])c1ccc(-c2c(-c3ccc(O)c(O)c3O)n[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol?
The InChIKey is SYXZFDGFXLDTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O5/c17-16(18,19)15-11(7-1-3-8(4-2-7)22(26)27)12(20-21-15)9-5-6-10(23)14(25)13(9)24/h1-6,23-25H,(H,20,21).
What are the key properties of 4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol?
4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol has a molecular weight of 381.27 g/mol, XLogP of 3.79, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,2,3-triol is sourced from PubChem (CID 3585286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).