3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C19H17FN6O4 — CID 12001966

IUPAC3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCN(C)C(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
InChIInChI=1S/C19H17FN6O4/c1-25(2)19(29)14-6-13(24-17-11(20)8-22-26(14)17)18(28)21-7-10-3-4-15-12(5-10)23-16(27)9-30-15/h3-6,8H,7,9H2,1-2H3,(H,21,28)(H,23,27)
InChIKeySPCZSPORPAFYBR-UHFFFAOYSA-N
MW412.38 g/mol
LogP0.83
Rot. Bonds4

About 3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 12001966) has the molecular formula C19H17FN6O4 and a molecular weight of 412.38 g/mol. Its IUPAC name is 3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID12001966
Molecular FormulaC19H17FN6O4
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCN(C)C(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12
InChIInChI=1S/C19H17FN6O4/c1-25(2)19(29)14-6-13(24-17-11(20)8-22-26(14)17)18(28)21-7-10-3-4-15-12(5-10)23-16(27)9-30-15/h3-6,8H,7,9H2,1-2H3,(H,21,28)(H,23,27)
InChIKeySPCZSPORPAFYBR-UHFFFAOYSA-N
XLogP0.83
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 12001966) is 3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CN(C)C(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2c(F)cnn12.
What is the InChIKey of 3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is SPCZSPORPAFYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O4/c1-25(2)19(29)14-6-13(24-17-11(20)8-22-26(14)17)18(28)21-7-10-3-4-15-12(5-10)23-16(27)9-30-15/h3-6,8H,7,9H2,1-2H3,(H,21,28)(H,23,27).
What are the key properties of 3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 412.38 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 12001966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).