3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C18H11ClF3N3O — CID 1494656

IUPAC3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H11ClF3N3O/c1-10-16(11-4-6-12(19)7-5-11)17-23-13(14-3-2-8-26-14)9-15(18(20,21)22)25(17)24-10/h2-9H,1H3
InChIKeyKTXFEDNGXKGNOD-UHFFFAOYSA-N
MW377.75 g/mol
LogP5.64
Rot. Bonds2

About 3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 1494656) has the molecular formula C18H11ClF3N3O and a molecular weight of 377.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID1494656
Molecular FormulaC18H11ClF3N3O
Molecular Weight377.75 g/mol
Exact Mass377.05
IUPAC Name3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H11ClF3N3O/c1-10-16(11-4-6-12(19)7-5-11)17-23-13(14-3-2-8-26-14)9-15(18(20,21)22)25(17)24-10/h2-9H,1H3
InChIKeyKTXFEDNGXKGNOD-UHFFFAOYSA-N
XLogP5.64
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.75
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 1494656) is 3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is KTXFEDNGXKGNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O/c1-10-16(11-4-6-12(19)7-5-11)17-23-13(14-3-2-8-26-14)9-15(18(20,21)22)25(17)24-10/h2-9H,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 377.75 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(furan-2-yl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1494656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).