5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C18H15F3N4O2 — CID 90454655

IUPAC5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1cc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C18H15F3N4O2/c1-9(2)14-15(24-16-11(7-22)8-23-25(16)17(14)26)10-4-5-12(18(19,20)21)13(6-10)27-3/h4-6,8-9,23H,1-3H3
InChIKeyZDWHQOTXOCJPSW-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.71
Rot. Bonds3

About 5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454655) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454655
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1cc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)ccc1C(F)(F)F
InChIInChI=1S/C18H15F3N4O2/c1-9(2)14-15(24-16-11(7-22)8-23-25(16)17(14)26)10-4-5-12(18(19,20)21)13(6-10)27-3/h4-6,8-9,23H,1-3H3
InChIKeyZDWHQOTXOCJPSW-UHFFFAOYSA-N
XLogP3.71
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454655) is 5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is COc1cc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)ccc1C(F)(F)F.
What is the InChIKey of 5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is ZDWHQOTXOCJPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-9(2)14-15(24-16-11(7-22)8-23-25(16)17(14)26)10-4-5-12(18(19,20)21)13(6-10)27-3/h4-6,8-9,23H,1-3H3.
What are the key properties of 5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 376.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methoxy-4-(trifluoromethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).