2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

C18H14N6O5 — CID 143345136

IUPAC2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILES[H]/N=C/c1cc2nc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)cc(C(=O)O)n2n1
InChIInChI=1S/C18H14N6O5/c19-6-10-4-15-21-12(5-13(18(27)28)24(15)23-10)17(26)20-7-9-1-2-14-11(3-9)22-16(25)8-29-14/h1-6,19H,7-8H2,(H,20,26)(H,22,25)(H,27,28)/b19-6+
InChIKeyQXSAVPDEZWESFJ-KPSZGOFPSA-N
MW394.35 g/mol
LogP0.69
Rot. Bonds5

About 2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid

2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 143345136) has the molecular formula C18H14N6O5 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID143345136
Molecular FormulaC18H14N6O5
Molecular Weight394.35 g/mol
Exact Mass394.10
IUPAC Name2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILES[H]/N=C/c1cc2nc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)cc(C(=O)O)n2n1
InChIInChI=1S/C18H14N6O5/c19-6-10-4-15-21-12(5-13(18(27)28)24(15)23-10)17(26)20-7-9-1-2-14-11(3-9)22-16(25)8-29-14/h1-6,19H,7-8H2,(H,20,26)(H,22,25)(H,27,28)/b19-6+
InChIKeyQXSAVPDEZWESFJ-KPSZGOFPSA-N
XLogP0.69
TPSA158.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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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
3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 91177965
2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
CID 91363917
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
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
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-[(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
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
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
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid
CID 91490046
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 59764253

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 143345136) is 2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is [H]/N=C/c1cc2nc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)cc(C(=O)O)n2n1.
What is the InChIKey of 2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is QXSAVPDEZWESFJ-KPSZGOFPSA-N. The full InChI is InChI=1S/C18H14N6O5/c19-6-10-4-15-21-12(5-13(18(27)28)24(15)23-10)17(26)20-7-9-1-2-14-11(3-9)22-16(25)8-29-14/h1-6,19H,7-8H2,(H,20,26)(H,22,25)(H,27,28)/b19-6+.
What are the key properties of 2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 394.35 g/mol, XLogP of 0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 143345136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).