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

C18H14N6O6 — CID 91177965

IUPAC3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESNC(=O)c1cnn2c(C(=O)O)cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc12
InChIInChI=1S/C18H14N6O6/c19-15(26)9-6-21-24-12(18(28)29)4-11(23-16(9)24)17(27)20-5-8-1-2-13-10(3-8)22-14(25)7-30-13/h1-4,6H,5,7H2,(H2,19,26)(H,20,27)(H,22,25)(H,28,29)
InChIKeyYTSBLYKKLHFFHS-UHFFFAOYSA-N
MW410.35 g/mol
LogP-0.21
Rot. Bonds5

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

3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 91177965) has the molecular formula C18H14N6O6 and a molecular weight of 410.35 g/mol. Its IUPAC name is 3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID91177965
Molecular FormulaC18H14N6O6
Molecular Weight410.35 g/mol
Exact Mass410.10
IUPAC Name3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESNC(=O)c1cnn2c(C(=O)O)cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc12
InChIInChI=1S/C18H14N6O6/c19-15(26)9-6-21-24-12(18(28)29)4-11(23-16(9)24)17(27)20-5-8-1-2-13-10(3-8)22-14(25)7-30-13/h1-4,6H,5,7H2,(H2,19,26)(H,20,27)(H,22,25)(H,28,29)
InChIKeyYTSBLYKKLHFFHS-UHFFFAOYSA-N
XLogP-0.21
TPSA178.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

7-N-[(4-carbamoylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462398
3-[[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]benzoic acid
CID 59462172
ethane;3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-propanoylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 143680119
7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462964
3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462799
7-N-(azetidin-3-yl)-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460981
(2R)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoic acid
CID 59462568
2-amino-7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid
CID 91363917
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
3-fluoro-7-N-(2-methyl-3-oxobutan-2-yl)-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461807
3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyrazin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460727
3-fluoro-7-N-[(4-methylsulfonylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460658

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 91177965) is 3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is NC(=O)c1cnn2c(C(=O)O)cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc12.
What is the InChIKey of 3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is YTSBLYKKLHFFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O6/c19-15(26)9-6-21-24-12(18(28)29)4-11(23-16(9)24)17(27)20-5-8-1-2-13-10(3-8)22-14(25)7-30-13/h1-4,6H,5,7H2,(H2,19,26)(H,20,27)(H,22,25)(H,28,29).
What are the key properties of 3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid?
3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 410.35 g/mol, XLogP of -0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 91177965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).