N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C20H15F2N7O4 — CID 135197200

IUPACN-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NC(=O)CO3)n1
InChIInChI=1S/C20H15F2N7O4/c1-28-8-13(26-19(31)11-7-24-29-4-2-3-23-18(11)29)17(27-28)10-5-15-12(25-16(30)9-32-15)6-14(10)33-20(21)22/h2-8,20H,9H2,1H3,(H,25,30)(H,26,31)
InChIKeyHICJIUGQVXQINW-UHFFFAOYSA-N
MW455.38 g/mol
LogP2.31
Rot. Bonds5

About N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135197200) has the molecular formula C20H15F2N7O4 and a molecular weight of 455.38 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135197200
Molecular FormulaC20H15F2N7O4
Molecular Weight455.38 g/mol
Exact Mass455.12
IUPAC NameN-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NC(=O)CO3)n1
InChIInChI=1S/C20H15F2N7O4/c1-28-8-13(26-19(31)11-7-24-29-4-2-3-23-18(11)29)17(27-28)10-5-15-12(25-16(30)9-32-15)6-14(10)33-20(21)22/h2-8,20H,9H2,1H3,(H,25,30)(H,26,31)
InChIKeyHICJIUGQVXQINW-UHFFFAOYSA-N
XLogP2.31
TPSA124.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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N-[3-[2-(difluoromethoxy)-5-[1-(3-methylcyclobutyl)pyrazol-4-yl]oxyphenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 164949978

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135197200) is N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NC(=O)CO3)n1.
What is the InChIKey of N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is HICJIUGQVXQINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N7O4/c1-28-8-13(26-19(31)11-7-24-29-4-2-3-23-18(11)29)17(27-28)10-5-15-12(25-16(30)9-32-15)6-14(10)33-20(21)22/h2-8,20H,9H2,1H3,(H,25,30)(H,26,31).
What are the key properties of N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 455.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(difluoromethoxy)-3-oxo-4H-1,4-benzoxazin-7-yl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135197200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).