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

C17H13F3N4O — CID 90454575

IUPAC7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cccc(C(F)(F)F)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C17H13F3N4O/c1-9(2)13-14(10-4-3-5-12(6-10)17(18,19)20)23-15-11(7-21)8-22-24(15)16(13)25/h3-6,8-9,22H,1-2H3
InChIKeyHKUWFWQKVONSOR-UHFFFAOYSA-N
MW346.31 g/mol
LogP3.70
Rot. Bonds2

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

7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454575) has the molecular formula C17H13F3N4O and a molecular weight of 346.31 g/mol. Its IUPAC name is 7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454575
Molecular FormulaC17H13F3N4O
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cccc(C(F)(F)F)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C17H13F3N4O/c1-9(2)13-14(10-4-3-5-12(6-10)17(18,19)20)23-15-11(7-21)8-22-24(15)16(13)25/h3-6,8-9,22H,1-2H3
InChIKeyHKUWFWQKVONSOR-UHFFFAOYSA-N
XLogP3.70
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454575) is 7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2cccc(C(F)(F)F)c2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is HKUWFWQKVONSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O/c1-9(2)13-14(10-4-3-5-12(6-10)17(18,19)20)23-15-11(7-21)8-22-24(15)16(13)25/h3-6,8-9,22H,1-2H3.
What are the key properties of 7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 346.31 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-6-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).