5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole

C13H8ClF3N4 — CID 146498120

IUPAC5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole
SMILESCn1ncc2cc(-c3cc(Cl)ncn3)c(C(F)(F)F)cc21
InChIInChI=1S/C13H8ClF3N4/c1-21-11-3-9(13(15,16)17)8(2-7(11)5-20-21)10-4-12(14)19-6-18-10/h2-6H,1H3
InChIKeySWXJECKQPZXBAV-UHFFFAOYSA-N
MW312.68 g/mol
LogP3.70
Rot. Bonds1

About 5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole

5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole (PubChem CID 146498120) has the molecular formula C13H8ClF3N4 and a molecular weight of 312.68 g/mol. Its IUPAC name is 5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole.

Molecular Properties

Compound Name5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole
PubChem CID146498120
Molecular FormulaC13H8ClF3N4
Molecular Weight312.68 g/mol
Exact Mass312.04
IUPAC Name5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole
SMILESCn1ncc2cc(-c3cc(Cl)ncn3)c(C(F)(F)F)cc21
InChIInChI=1S/C13H8ClF3N4/c1-21-11-3-9(13(15,16)17)8(2-7(11)5-20-21)10-4-12(14)19-6-18-10/h2-6H,1H3
InChIKeySWXJECKQPZXBAV-UHFFFAOYSA-N
XLogP3.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole?
The IUPAC name of 5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole (CID 146498120) is 5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole.
What is the SMILES notation for 5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole?
The canonical SMILES for 5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole is Cn1ncc2cc(-c3cc(Cl)ncn3)c(C(F)(F)F)cc21.
What is the InChIKey of 5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole?
The InChIKey is SWXJECKQPZXBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4/c1-21-11-3-9(13(15,16)17)8(2-7(11)5-20-21)10-4-12(14)19-6-18-10/h2-6H,1H3.
What are the key properties of 5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole?
5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole has a molecular weight of 312.68 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloropyrimidin-4-yl)-1-methyl-6-(trifluoromethyl)indazole is sourced from PubChem (CID 146498120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).