4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid

C16H12N6O5 — CID 91490046

IUPAC4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid
SMILESO=C1COc2ccc(CNC(=O)c3nc(C(=O)O)nc4ccnn34)cc2N1
InChIInChI=1S/C16H12N6O5/c23-12-7-27-10-2-1-8(5-9(10)19-12)6-17-15(24)14-21-13(16(25)26)20-11-3-4-18-22(11)14/h1-5H,6-7H2,(H,17,24)(H,19,23)(H,25,26)
InChIKeyMKHPPUCJFYIOEJ-UHFFFAOYSA-N
MW368.31 g/mol
LogP0.08
Rot. Bonds4

About 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid

4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid (PubChem CID 91490046) has the molecular formula C16H12N6O5 and a molecular weight of 368.31 g/mol. Its IUPAC name is 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid
PubChem CID91490046
Molecular FormulaC16H12N6O5
Molecular Weight368.31 g/mol
Exact Mass368.09
IUPAC Name4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid
SMILESO=C1COc2ccc(CNC(=O)c3nc(C(=O)O)nc4ccnn34)cc2N1
InChIInChI=1S/C16H12N6O5/c23-12-7-27-10-2-1-8(5-9(10)19-12)6-17-15(24)14-21-13(16(25)26)20-11-3-4-18-22(11)14/h1-5H,6-7H2,(H,17,24)(H,19,23)(H,25,26)
InChIKeyMKHPPUCJFYIOEJ-UHFFFAOYSA-N
XLogP0.08
TPSA147.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 143680102
7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 24872582
1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 70321755
7-N-[(3-acetyl-4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462813
5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(piperidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 70309805
7-N-[(4-fluorocuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587613
3-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]quinazoline-2-carboxamide
CID 59298397
7-N-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461132
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771
7-formyl-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 143588392
7-N-[(1R)-2-amino-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 70947523
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25057416

Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid?
The IUPAC name of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid (CID 91490046) is 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid.
What is the SMILES notation for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid?
The canonical SMILES for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid is O=C1COc2ccc(CNC(=O)c3nc(C(=O)O)nc4ccnn34)cc2N1.
What is the InChIKey of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid?
The InChIKey is MKHPPUCJFYIOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O5/c23-12-7-27-10-2-1-8(5-9(10)19-12)6-17-15(24)14-21-13(16(25)26)20-11-3-4-18-22(11)14/h1-5H,6-7H2,(H,17,24)(H,19,23)(H,25,26).
What are the key properties of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid?
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid has a molecular weight of 368.31 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid is sourced from PubChem (CID 91490046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).