5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

C15H12F3N3O3 — CID 50954765

IUPAC5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C15H12F3N3O3/c16-9-2-3-10(17)13(18)12(9)14(22)20-4-1-5-21-8(7-20)6-11(19-21)15(23)24/h2-3,6H,1,4-5,7H2,(H,23,24)
InChIKeyPUFVQFZDWOTBTC-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.04
Rot. Bonds2

About 5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 50954765) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID50954765
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC Name5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)CCCN(C(=O)c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C15H12F3N3O3/c16-9-2-3-10(17)13(18)12(9)14(22)20-4-1-5-21-8(7-20)6-11(19-21)15(23)24/h2-3,6H,1,4-5,7H2,(H,23,24)
InChIKeyPUFVQFZDWOTBTC-UHFFFAOYSA-N
XLogP2.04
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56906037
5-[3-(3,5-dichlorophenyl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 86345970
5-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 50970381
[5-(4-aminopyridine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-pyrrolidin-1-ylmethanone
CID 50951583
5-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 50954331
(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone
CID 171368041
N-phenyl-5-(1H-pyrrole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50978426
(4-fluorophenyl)-(2-phenylmethoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
CID 86706495
5-[(2R)-2-pyrazol-1-ylbutanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 95131504
methyl 5-(4-sulfamoylbenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50972403
1-[2-[(3S)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 95208356
1-[2-[(3R)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 95208357

Frequently Asked Questions

What is the IUPAC name of 5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 50954765) is 5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is O=C(O)c1cc2n(n1)CCCN(C(=O)c1c(F)ccc(F)c1F)C2.
What is the InChIKey of 5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is PUFVQFZDWOTBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c16-9-2-3-10(17)13(18)12(9)14(22)20-4-1-5-21-8(7-20)6-11(19-21)15(23)24/h2-3,6H,1,4-5,7H2,(H,23,24).
What are the key properties of 5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 339.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,6-trifluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 50954765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).