3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

C16H12FN5O3 — CID 25055582

IUPAC3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ccn4ncc(F)c4n3)cc2N1
InChIInChI=1S/C16H12FN5O3/c17-10-7-19-22-4-3-11(21-15(10)22)16(24)18-6-9-1-2-13-12(5-9)20-14(23)8-25-13/h1-5,7H,6,8H2,(H,18,24)(H,20,23)
InChIKeyJWTQSUYSTRGGAV-UHFFFAOYSA-N
MW341.30 g/mol
LogP1.13
Rot. Bonds3

About 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 25055582) has the molecular formula C16H12FN5O3 and a molecular weight of 341.30 g/mol. Its IUPAC name is 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID25055582
Molecular FormulaC16H12FN5O3
Molecular Weight341.30 g/mol
Exact Mass341.09
IUPAC Name3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
SMILESO=C1COc2ccc(CNC(=O)c3ccn4ncc(F)c4n3)cc2N1
InChIInChI=1S/C16H12FN5O3/c17-10-7-19-22-4-3-11(21-15(10)22)16(24)18-6-9-1-2-13-12(5-9)20-14(23)8-25-13/h1-5,7H,6,8H2,(H,18,24)(H,20,23)
InChIKeyJWTQSUYSTRGGAV-UHFFFAOYSA-N
XLogP1.13
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 25055582) is 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C1COc2ccc(CNC(=O)c3ccn4ncc(F)c4n3)cc2N1.
What is the InChIKey of 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is JWTQSUYSTRGGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3/c17-10-7-19-22-4-3-11(21-15(10)22)16(24)18-6-9-1-2-13-12(5-9)20-14(23)8-25-13/h1-5,7H,6,8H2,(H,18,24)(H,20,23).
What are the key properties of 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide?
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 341.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 25055582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).