4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

C15H15N3O4 — CID 68952685

IUPAC4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1nn2c(c1OCc1ccccc1)C(=O)NCCC2
InChIInChI=1S/C15H15N3O4/c19-14-12-13(22-9-10-5-2-1-3-6-10)11(15(20)21)17-18(12)8-4-7-16-14/h1-3,5-6H,4,7-9H2,(H,16,19)(H,20,21)
InChIKeyQYICSIXHRFLTII-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.29
Rot. Bonds4

About 4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (PubChem CID 68952685) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
PubChem CID68952685
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1nn2c(c1OCc1ccccc1)C(=O)NCCC2
InChIInChI=1S/C15H15N3O4/c19-14-12-13(22-9-10-5-2-1-3-6-10)11(15(20)21)17-18(12)8-4-7-16-14/h1-3,5-6H,4,7-9H2,(H,16,19)(H,20,21)
InChIKeyQYICSIXHRFLTII-UHFFFAOYSA-N
XLogP1.29
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dioxo-6-phenylmethoxy-1,3-dihydroimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 135772687
4-bromo-3-phenylmethoxypyridine-2-carboxylic acid;methane
CID 145157389
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 137053482
6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 136509186
5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)-6-phenylmethoxyimidazo[1,2-a]pyrimidine-7-carboxylic acid
CID 58126863
CID 6334341
CID 6334341
benzyl N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]carbamate
CID 110666721
4-fluoro-5-methyl-3-phenylmethoxypyridine-2-carboxylic acid
CID 166140574
1-[4-(phenylmethoxymethyl)phenyl]-1,3-diazinan-2-one
CID 140519579
4-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 165457908
ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 143867231

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid (CID 68952685) is 4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is O=C(O)c1nn2c(c1OCc1ccccc1)C(=O)NCCC2.
What is the InChIKey of 4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
The InChIKey is QYICSIXHRFLTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c19-14-12-13(22-9-10-5-2-1-3-6-10)11(15(20)21)17-18(12)8-4-7-16-14/h1-3,5-6H,4,7-9H2,(H,16,19)(H,20,21).
What are the key properties of 4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid?
4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenylmethoxy-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 68952685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).