4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

C28H18F3N5O5 — CID 170943870

IUPAC4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1
InChIInChI=1S/C28H18F3N5O5/c29-28(30,31)22-4-2-1-3-18(22)13-33-27(39)17-7-5-16(6-8-17)23-12-25-32-14-19(15-35(25)34-23)26(38)21-11-20(36(40)41)9-10-24(21)37/h1-12,14-15,37H,13H2,(H,33,39)
InChIKeyCHQFUNQWSFLGEI-UHFFFAOYSA-N
MW561.48 g/mol
LogP5.19
Rot. Bonds7

About 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 170943870) has the molecular formula C28H18F3N5O5 and a molecular weight of 561.48 g/mol. Its IUPAC name is 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID170943870
Molecular FormulaC28H18F3N5O5
Molecular Weight561.48 g/mol
Exact Mass561.13
IUPAC Name4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1
InChIInChI=1S/C28H18F3N5O5/c29-28(30,31)22-4-2-1-3-18(22)13-33-27(39)17-7-5-16(6-8-17)23-12-25-32-14-19(15-35(25)34-23)26(38)21-11-20(36(40)41)9-10-24(21)37/h1-12,14-15,37H,13H2,(H,33,39)
InChIKeyCHQFUNQWSFLGEI-UHFFFAOYSA-N
XLogP5.19
TPSA139.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 156767564
[2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone
CID 156767545
(2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 156767550
(2-hydroxyphenyl)-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 11023968
[4-(trifluoromethyl)phenyl]methyl 4-[6-(2,6-dihydroxy-3-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzoate
CID 169494161
N-(2-benzamidoethyl)-2-hydroxy-5-nitrobenzamide
CID 72707126
2-hydroxy-5-nitro-N-[4-nitro-2-(trifluoromethyl)phenyl]benzamide
CID 141401924
3-hydroxy-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 62879274
N-[(2-hydroxy-5-nitrophenyl)methyl]-6-[(1S)-1-phenylethoxy]pyridine-3-carboxamide
CID 95158004
N-[(2-hydroxy-5-nitrophenyl)methyl]-4-(phenoxymethyl)benzamide
CID 24818295
2-[2-[4-nitro-2-[[2-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2958968
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (CID 170943870) is 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1.
What is the InChIKey of 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is CHQFUNQWSFLGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F3N5O5/c29-28(30,31)22-4-2-1-3-18(22)13-33-27(39)17-7-5-16(6-8-17)23-12-25-32-14-19(15-35(25)34-23)26(38)21-11-20(36(40)41)9-10-24(21)37/h1-12,14-15,37H,13H2,(H,33,39).
What are the key properties of 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 561.48 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 170943870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).