7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C19H17F3N6O — CID 137288423

IUPAC7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C19H17F3N6O/c1-9-14(17-23-10(2)15-18(29)24-11(3)26-28(15)17)16(27(4)25-9)12-5-7-13(8-6-12)19(20,21)22/h5-8H,1-4H3,(H,24,26,29)
InChIKeyAWLUMUGHLSXLNA-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.43
Rot. Bonds2

About 7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 137288423) has the molecular formula C19H17F3N6O and a molecular weight of 402.38 g/mol. Its IUPAC name is 7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID137288423
Molecular FormulaC19H17F3N6O
Molecular Weight402.38 g/mol
Exact Mass402.14
IUPAC Name7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C)c2c(=O)[nH]1
InChIInChI=1S/C19H17F3N6O/c1-9-14(17-23-10(2)15-18(29)24-11(3)26-28(15)17)16(27(4)25-9)12-5-7-13(8-6-12)19(20,21)22/h5-8H,1-4H3,(H,24,26,29)
InChIKeyAWLUMUGHLSXLNA-UHFFFAOYSA-N
XLogP3.43
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 137288423) is 7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C)c2c(=O)[nH]1.
What is the InChIKey of 7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is AWLUMUGHLSXLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O/c1-9-14(17-23-10(2)15-18(29)24-11(3)26-28(15)17)16(27(4)25-9)12-5-7-13(8-6-12)19(20,21)22/h5-8H,1-4H3,(H,24,26,29).
What are the key properties of 7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 402.38 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,3-dimethyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,5-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137288423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).