6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one

C20H13Cl2F3N4O — CID 122620454

IUPAC6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(Cl)nc3)cc2n1Cc1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C20H13Cl2F3N4O/c1-28-18(30)15-4-2-11(13-8-26-19(22)27-9-13)7-17(15)29(28)10-12-6-14(21)3-5-16(12)20(23,24)25/h2-9H,10H2,1H3
InChIKeyAVWSRXQHCVEMCR-UHFFFAOYSA-N
MW453.25 g/mol
LogP5.17
Rot. Bonds3

About 6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one

6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one (PubChem CID 122620454) has the molecular formula C20H13Cl2F3N4O and a molecular weight of 453.25 g/mol. Its IUPAC name is 6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one.

Molecular Properties

Compound Name6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one
PubChem CID122620454
Molecular FormulaC20H13Cl2F3N4O
Molecular Weight453.25 g/mol
Exact Mass452.04
IUPAC Name6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one
SMILESCn1c(=O)c2ccc(-c3cnc(Cl)nc3)cc2n1Cc1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C20H13Cl2F3N4O/c1-28-18(30)15-4-2-11(13-8-26-19(22)27-9-13)7-17(15)29(28)10-12-6-14(21)3-5-16(12)20(23,24)25/h2-9H,10H2,1H3
InChIKeyAVWSRXQHCVEMCR-UHFFFAOYSA-N
XLogP5.17
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.25
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one?
The IUPAC name of 6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one (CID 122620454) is 6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one.
What is the SMILES notation for 6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one?
The canonical SMILES for 6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one is Cn1c(=O)c2ccc(-c3cnc(Cl)nc3)cc2n1Cc1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one?
The InChIKey is AVWSRXQHCVEMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N4O/c1-28-18(30)15-4-2-11(13-8-26-19(22)27-9-13)7-17(15)29(28)10-12-6-14(21)3-5-16(12)20(23,24)25/h2-9H,10H2,1H3.
What are the key properties of 6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one?
6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one has a molecular weight of 453.25 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloropyrimidin-5-yl)-1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylindazol-3-one is sourced from PubChem (CID 122620454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).