5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C15H8ClF3N4O2 — CID 90111462

IUPAC5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c[nH]n2c(=O)cc(-c3ccc(Cl)c(OCC(F)(F)F)c3)nc12
InChIInChI=1S/C15H8ClF3N4O2/c16-10-2-1-8(3-12(10)25-7-15(17,18)19)11-4-13(24)23-14(22-11)9(5-20)6-21-23/h1-4,6,21H,7H2
InChIKeyBFHCCESBPSSTLI-UHFFFAOYSA-N
MW368.70 g/mol
LogP3.16
Rot. Bonds3

About 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90111462) has the molecular formula C15H8ClF3N4O2 and a molecular weight of 368.70 g/mol. Its IUPAC name is 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90111462
Molecular FormulaC15H8ClF3N4O2
Molecular Weight368.70 g/mol
Exact Mass368.03
IUPAC Name5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1c[nH]n2c(=O)cc(-c3ccc(Cl)c(OCC(F)(F)F)c3)nc12
InChIInChI=1S/C15H8ClF3N4O2/c16-10-2-1-8(3-12(10)25-7-15(17,18)19)11-4-13(24)23-14(22-11)9(5-20)6-21-23/h1-4,6,21H,7H2
InChIKeyBFHCCESBPSSTLI-UHFFFAOYSA-N
XLogP3.16
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.70
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90111462) is 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1c[nH]n2c(=O)cc(-c3ccc(Cl)c(OCC(F)(F)F)c3)nc12.
What is the InChIKey of 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is BFHCCESBPSSTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3N4O2/c16-10-2-1-8(3-12(10)25-7-15(17,18)19)11-4-13(24)23-14(22-11)9(5-20)6-21-23/h1-4,6,21H,7H2.
What are the key properties of 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 368.70 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(2,2,2-trifluoroethoxy)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90111462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).