3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole

C13H8ClF3N4 — CID 130206220

IUPAC3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole
SMILESCn1nc(-c2nc(Cl)ncc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C13H8ClF3N4/c1-21-9-5-3-2-4-7(9)10(20-21)11-8(13(15,16)17)6-18-12(14)19-11/h2-6H,1H3
InChIKeyOVKHUXFPPAAKKF-UHFFFAOYSA-N
MW312.68 g/mol
LogP3.70
Rot. Bonds1

About 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole

3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole (PubChem CID 130206220) has the molecular formula C13H8ClF3N4 and a molecular weight of 312.68 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole
PubChem CID130206220
Molecular FormulaC13H8ClF3N4
Molecular Weight312.68 g/mol
Exact Mass312.04
IUPAC Name3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole
SMILESCn1nc(-c2nc(Cl)ncc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C13H8ClF3N4/c1-21-9-5-3-2-4-7(9)10(20-21)11-8(13(15,16)17)6-18-12(14)19-11/h2-6H,1H3
InChIKeyOVKHUXFPPAAKKF-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 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole (CID 130206220) is 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole is Cn1nc(-c2nc(Cl)ncc2C(F)(F)F)c2ccccc21.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole?
The InChIKey is OVKHUXFPPAAKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4/c1-21-9-5-3-2-4-7(9)10(20-21)11-8(13(15,16)17)6-18-12(14)19-11/h2-6H,1H3.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole?
3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole 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 3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-methylindazole is sourced from PubChem (CID 130206220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).