3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine

C18H9Cl2F3N4 — CID 1478911

IUPAC3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cnc(-c2cnc3c(-c4ccc(Cl)cc4)cnn3c2)c(Cl)c1
InChIInChI=1S/C18H9Cl2F3N4/c19-13-3-1-10(2-4-13)14-8-26-27-9-11(6-25-17(14)27)16-15(20)5-12(7-24-16)18(21,22)23/h1-9H
InChIKeyRRHNECFQPDUOPU-UHFFFAOYSA-N
MW409.20 g/mol
LogP5.78
Rot. Bonds2

About 3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine

3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 1478911) has the molecular formula C18H9Cl2F3N4 and a molecular weight of 409.20 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine
PubChem CID1478911
Molecular FormulaC18H9Cl2F3N4
Molecular Weight409.20 g/mol
Exact Mass408.02
IUPAC Name3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cnc(-c2cnc3c(-c4ccc(Cl)cc4)cnn3c2)c(Cl)c1
InChIInChI=1S/C18H9Cl2F3N4/c19-13-3-1-10(2-4-13)14-8-26-27-9-11(6-25-17(14)27)16-15(20)5-12(7-24-16)18(21,22)23/h1-9H
InChIKeyRRHNECFQPDUOPU-UHFFFAOYSA-N
XLogP5.78
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.20
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine (CID 1478911) is 3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine is FC(F)(F)c1cnc(-c2cnc3c(-c4ccc(Cl)cc4)cnn3c2)c(Cl)c1.
What is the InChIKey of 3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is RRHNECFQPDUOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3N4/c19-13-3-1-10(2-4-13)14-8-26-27-9-11(6-25-17(14)27)16-15(20)5-12(7-24-16)18(21,22)23/h1-9H.
What are the key properties of 3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine?
3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 409.20 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1478911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).