N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H15F2N7O3 — CID 135200216

IUPACN-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn[nH]c1-c1cc2c(cc1OC(F)F)NCCO2)c1cnn2cccnc12
InChIInChI=1S/C19H15F2N7O3/c20-19(21)31-14-7-12-15(30-5-3-22-12)6-10(14)16-13(9-24-27-16)26-18(29)11-8-25-28-4-1-2-23-17(11)28/h1-2,4,6-9,19,22H,3,5H2,(H,24,27)(H,26,29)
InChIKeyWJAGYFYDSQXEDC-UHFFFAOYSA-N
MW427.37 g/mol
LogP2.78
Rot. Bonds5

About N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135200216) has the molecular formula C19H15F2N7O3 and a molecular weight of 427.37 g/mol. Its IUPAC name is N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135200216
Molecular FormulaC19H15F2N7O3
Molecular Weight427.37 g/mol
Exact Mass427.12
IUPAC NameN-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn[nH]c1-c1cc2c(cc1OC(F)F)NCCO2)c1cnn2cccnc12
InChIInChI=1S/C19H15F2N7O3/c20-19(21)31-14-7-12-15(30-5-3-22-12)6-10(14)16-13(9-24-27-16)26-18(29)11-8-25-28-4-1-2-23-17(11)28/h1-2,4,6-9,19,22H,3,5H2,(H,24,27)(H,26,29)
InChIKeyWJAGYFYDSQXEDC-UHFFFAOYSA-N
XLogP2.78
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135200216) is N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn[nH]c1-c1cc2c(cc1OC(F)F)NCCO2)c1cnn2cccnc12.
What is the InChIKey of N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WJAGYFYDSQXEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N7O3/c20-19(21)31-14-7-12-15(30-5-3-22-12)6-10(14)16-13(9-24-27-16)26-18(29)11-8-25-28-4-1-2-23-17(11)28/h1-2,4,6-9,19,22H,3,5H2,(H,24,27)(H,26,29).
What are the key properties of N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 427.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135200216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).