[4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate

C28H17F3N4O7 — CID 169494161

IUPAC[4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cc3ncc(C(=O)c4c(O)ccc([N+](=O)[O-])c4O)cn3n2)cc1
InChIInChI=1S/C28H17F3N4O7/c29-28(30,31)19-7-1-15(2-8-19)14-42-27(39)17-5-3-16(4-6-17)20-11-23-32-12-18(13-34(23)33-20)25(37)24-22(36)10-9-21(26(24)38)35(40)41/h1-13,36,38H,14H2
InChIKeyVIQXHWIGOQADLR-UHFFFAOYSA-N
MW578.46 g/mol
LogP5.32
Rot. Bonds7

About [4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate

[4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate (PubChem CID 169494161) has the molecular formula C28H17F3N4O7 and a molecular weight of 578.46 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
PubChem CID169494161
Molecular FormulaC28H17F3N4O7
Molecular Weight578.46 g/mol
Exact Mass578.10
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cc3ncc(C(=O)c4c(O)ccc([N+](=O)[O-])c4O)cn3n2)cc1
InChIInChI=1S/C28H17F3N4O7/c29-28(30,31)19-7-1-15(2-8-19)14-42-27(39)17-5-3-16(4-6-17)20-11-23-32-12-18(13-34(23)33-20)25(37)24-22(36)10-9-21(26(24)38)35(40)41/h1-13,36,38H,14H2
InChIKeyVIQXHWIGOQADLR-UHFFFAOYSA-N
XLogP5.32
TPSA157.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.46
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate (CID 169494161) is [4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate is O=C(OCc1ccc(C(F)(F)F)cc1)c1ccc(-c2cc3ncc(C(=O)c4c(O)ccc([N+](=O)[O-])c4O)cn3n2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
The InChIKey is VIQXHWIGOQADLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3N4O7/c29-28(30,31)19-7-1-15(2-8-19)14-42-27(39)17-5-3-16(4-6-17)20-11-23-32-12-18(13-34(23)33-20)25(37)24-22(36)10-9-21(26(24)38)35(40)41/h1-13,36,38H,14H2.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate?
[4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate has a molecular weight of 578.46 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 169494161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).