5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C17H12F4N4O3 — CID 19447565

IUPAC5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc2nc(C(F)F)cc(C(F)F)n2n1
InChIInChI=1S/C17H12F4N4O3/c18-15(19)9-6-11(16(20)21)25-14(23-9)7-10(24-25)17(26)22-8-1-2-12-13(5-8)28-4-3-27-12/h1-2,5-7,15-16H,3-4H2,(H,22,26)
InChIKeyCKDJXDAWSLAZQI-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.63
Rot. Bonds4

About 5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19447565) has the molecular formula C17H12F4N4O3 and a molecular weight of 396.30 g/mol. Its IUPAC name is 5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19447565
Molecular FormulaC17H12F4N4O3
Molecular Weight396.30 g/mol
Exact Mass396.08
IUPAC Name5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cc2nc(C(F)F)cc(C(F)F)n2n1
InChIInChI=1S/C17H12F4N4O3/c18-15(19)9-6-11(16(20)21)25-14(23-9)7-10(24-25)17(26)22-8-1-2-12-13(5-8)28-4-3-27-12/h1-2,5-7,15-16H,3-4H2,(H,22,26)
InChIKeyCKDJXDAWSLAZQI-UHFFFAOYSA-N
XLogP3.63
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-cyanophenyl)-5,7-bis(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000587
5-cyclopropyl-N-(3,4-dichlorophenyl)-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453862
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyridine-2-carboxamide
CID 20930304
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-b]pyridazine-2-carboxamide
CID 87051162
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 53179890
2-N,5-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2,5-dicarboxamide
CID 2931160
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 110426437
7-(difluoromethyl)-N-(3,4-dimethylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 166091727
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
CID 695351
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 19520265
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 99598969
5,7-bis(difluoromethyl)-N-[1-(1-ethylpyrazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462611

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19447565) is 5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1cc2nc(C(F)F)cc(C(F)F)n2n1.
What is the InChIKey of 5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is CKDJXDAWSLAZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O3/c18-15(19)9-6-11(16(20)21)25-14(23-9)7-10(24-25)17(26)22-8-1-2-12-13(5-8)28-4-3-27-12/h1-2,5-7,15-16H,3-4H2,(H,22,26).
What are the key properties of 5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 396.30 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(difluoromethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19447565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).