3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide

C23H23ClN6O3 — CID 136636071

IUPAC3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)Nc2ccc(O)c(-c3nc4c(Cl)c(C(C)(C)C)[nH]n4n3)c2)c1
InChIInChI=1S/C23H23ClN6O3/c1-12(31)25-14-7-5-6-13(10-14)22(33)26-15-8-9-17(32)16(11-15)20-27-21-18(24)19(23(2,3)4)28-30(21)29-20/h5-11,28,32H,1-4H3,(H,25,31)(H,26,33)
InChIKeySQXNEVACTJQTMQ-UHFFFAOYSA-N
MW466.93 g/mol
LogP4.59
Rot. Bonds4

About 3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide

3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide (PubChem CID 136636071) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide
PubChem CID136636071
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide
SMILESCC(=O)Nc1cccc(C(=O)Nc2ccc(O)c(-c3nc4c(Cl)c(C(C)(C)C)[nH]n4n3)c2)c1
InChIInChI=1S/C23H23ClN6O3/c1-12(31)25-14-7-5-6-13(10-14)22(33)26-15-8-9-17(32)16(11-15)20-27-21-18(24)19(23(2,3)4)28-30(21)29-20/h5-11,28,32H,1-4H3,(H,25,31)(H,26,33)
InChIKeySQXNEVACTJQTMQ-UHFFFAOYSA-N
XLogP4.59
TPSA124.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-(tetradecanoylamino)benzamide
CID 58819546
methyl 4-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-methylanilino]-4-oxobutanoate
CID 71205146
N-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]methyl]acetamide
CID 71205000
N-(3-acetylphenyl)-3-chloro-4-hydroxybenzamide
CID 24710986
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190
3-acetamido-N-(3-amino-4-chlorophenyl)benzamide
CID 28867862
3-acetamido-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]benzamide
CID 110792701
N-(3-acetamidophenyl)-4-tert-butylbenzamide
CID 722339
3-[(2,6-dichloropyridine-4-carbonyl)amino]benzoic acid
CID 60657143
1-N-(3-acetamidophenyl)-3-N-tert-butylbenzene-1,3-dicarboxamide
CID 109056044
N-(3-acetamidophenyl)-3-[(4-fluorobenzoyl)amino]benzamide
CID 39889179
methyl 3-[[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-3,5-dimethoxyphenyl]carbamoyloxy]propanoate
CID 71205136

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide?
The IUPAC name of 3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide (CID 136636071) is 3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide.
What is the SMILES notation for 3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide?
The canonical SMILES for 3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide is CC(=O)Nc1cccc(C(=O)Nc2ccc(O)c(-c3nc4c(Cl)c(C(C)(C)C)[nH]n4n3)c2)c1.
What is the InChIKey of 3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide?
The InChIKey is SQXNEVACTJQTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-12(31)25-14-7-5-6-13(10-14)22(33)26-15-8-9-17(32)16(11-15)20-27-21-18(24)19(23(2,3)4)28-30(21)29-20/h5-11,28,32H,1-4H3,(H,25,31)(H,26,33).
What are the key properties of 3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide?
3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide has a molecular weight of 466.93 g/mol, XLogP of 4.59, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-4-hydroxyphenyl]benzamide is sourced from PubChem (CID 136636071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).