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

C21H16ClF3N4O — CID 122620948

IUPAC6-(2-chloropyrimidin-5-yl)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one
SMILESCc1ccc(C(F)(F)F)c(Cn2c3cc(-c4cnc(Cl)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C21H16ClF3N4O/c1-12-3-6-17(21(23,24)25)14(7-12)11-29-18-8-13(15-9-26-20(22)27-10-15)4-5-16(18)19(30)28(29)2/h3-10H,11H2,1-2H3
InChIKeyKOEKDVUKJWOVOI-UHFFFAOYSA-N
MW432.83 g/mol
LogP4.83
Rot. Bonds3

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

6-(2-chloropyrimidin-5-yl)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one (PubChem CID 122620948) has the molecular formula C21H16ClF3N4O and a molecular weight of 432.83 g/mol. Its IUPAC name is 6-(2-chloropyrimidin-5-yl)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one.

Molecular Properties

Compound Name6-(2-chloropyrimidin-5-yl)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one
PubChem CID122620948
Molecular FormulaC21H16ClF3N4O
Molecular Weight432.83 g/mol
Exact Mass432.10
IUPAC Name6-(2-chloropyrimidin-5-yl)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one
SMILESCc1ccc(C(F)(F)F)c(Cn2c3cc(-c4cnc(Cl)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C21H16ClF3N4O/c1-12-3-6-17(21(23,24)25)14(7-12)11-29-18-8-13(15-9-26-20(22)27-10-15)4-5-16(18)19(30)28(29)2/h3-10H,11H2,1-2H3
InChIKeyKOEKDVUKJWOVOI-UHFFFAOYSA-N
XLogP4.83
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloropyrimidin-5-yl)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one?
The IUPAC name of 6-(2-chloropyrimidin-5-yl)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one (CID 122620948) is 6-(2-chloropyrimidin-5-yl)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one.
What is the SMILES notation for 6-(2-chloropyrimidin-5-yl)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one?
The canonical SMILES for 6-(2-chloropyrimidin-5-yl)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one is Cc1ccc(C(F)(F)F)c(Cn2c3cc(-c4cnc(Cl)nc4)ccc3c(=O)n2C)c1.
What is the InChIKey of 6-(2-chloropyrimidin-5-yl)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one?
The InChIKey is KOEKDVUKJWOVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O/c1-12-3-6-17(21(23,24)25)14(7-12)11-29-18-8-13(15-9-26-20(22)27-10-15)4-5-16(18)19(30)28(29)2/h3-10H,11H2,1-2H3.
What are the key properties of 6-(2-chloropyrimidin-5-yl)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one?
6-(2-chloropyrimidin-5-yl)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one has a molecular weight of 432.83 g/mol, XLogP of 4.83, 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)-2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-3-one is sourced from PubChem (CID 122620948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).