6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C25H23F3N6O — CID 139349914

IUPAC6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1[nH]ncc1-c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O
InChIInChI=1S/C25H23F3N6O/c1-14(7-23-32-30-13-33(23)3)16-5-4-6-18(8-16)34-12-21-19(24(34)35)9-17(10-22(21)25(26,27)28)20-11-29-31-15(20)2/h4-6,8-11,13-14H,7,12H2,1-3H3,(H,29,31)/t14-/m1/s1
InChIKeyNUNASBRAZXYLII-CQSZACIVSA-N
MW480.49 g/mol
LogP5.04
Rot. Bonds5

About 6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139349914) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is 6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139349914
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1[nH]ncc1-c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O
InChIInChI=1S/C25H23F3N6O/c1-14(7-23-32-30-13-33(23)3)16-5-4-6-18(8-16)34-12-21-19(24(34)35)9-17(10-22(21)25(26,27)28)20-11-29-31-15(20)2/h4-6,8-11,13-14H,7,12H2,1-3H3,(H,29,31)/t14-/m1/s1
InChIKeyNUNASBRAZXYLII-CQSZACIVSA-N
XLogP5.04
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139349914) is 6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1[nH]ncc1-c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](C)Cc3nncn3C)c1)C2=O.
What is the InChIKey of 6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is NUNASBRAZXYLII-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23F3N6O/c1-14(7-23-32-30-13-33(23)3)16-5-4-6-18(8-16)34-12-21-19(24(34)35)9-17(10-22(21)25(26,27)28)20-11-29-31-15(20)2/h4-6,8-11,13-14H,7,12H2,1-3H3,(H,29,31)/t14-/m1/s1.
What are the key properties of 6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 480.49 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-1H-pyrazol-4-yl)-2-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139349914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).