5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C17H12F2N4O3 — CID 90454722

IUPAC5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2ccc3c(c2)OC(F)(F)O3)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C17H12F2N4O3/c1-8(2)13-14(22-15-10(6-20)7-21-23(15)16(13)24)9-3-4-11-12(5-9)26-17(18,19)25-11/h3-5,7-8,21H,1-2H3
InChIKeyAPEYQVKFWBPZNZ-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.01
Rot. Bonds2

About 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454722) has the molecular formula C17H12F2N4O3 and a molecular weight of 358.30 g/mol. Its IUPAC name is 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454722
Molecular FormulaC17H12F2N4O3
Molecular Weight358.30 g/mol
Exact Mass358.09
IUPAC Name5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2ccc3c(c2)OC(F)(F)O3)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C17H12F2N4O3/c1-8(2)13-14(22-15-10(6-20)7-21-23(15)16(13)24)9-3-4-11-12(5-9)26-17(18,19)25-11/h3-5,7-8,21H,1-2H3
InChIKeyAPEYQVKFWBPZNZ-UHFFFAOYSA-N
XLogP3.01
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454722) is 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2ccc3c(c2)OC(F)(F)O3)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is APEYQVKFWBPZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O3/c1-8(2)13-14(22-15-10(6-20)7-21-23(15)16(13)24)9-3-4-11-12(5-9)26-17(18,19)25-11/h3-5,7-8,21H,1-2H3.
What are the key properties of 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 358.30 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoro-1,3-benzodioxol-5-yl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).