1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C20H18F3N3 — CID 3643839

IUPAC1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1cccc(-n2nc(-c3ccc(C(F)(F)F)cc3)c3c2NCC3)c1C
InChIInChI=1S/C20H18F3N3/c1-12-4-3-5-17(13(12)2)26-19-16(10-11-24-19)18(25-26)14-6-8-15(9-7-14)20(21,22)23/h3-9,24H,10-11H2,1-2H3
InChIKeyGJYAUUHNFHQPES-UHFFFAOYSA-N
MW357.38 g/mol
LogP5.14
Rot. Bonds2

About 1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3643839) has the molecular formula C20H18F3N3 and a molecular weight of 357.38 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3643839
Molecular FormulaC20H18F3N3
Molecular Weight357.38 g/mol
Exact Mass357.15
IUPAC Name1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1cccc(-n2nc(-c3ccc(C(F)(F)F)cc3)c3c2NCC3)c1C
InChIInChI=1S/C20H18F3N3/c1-12-4-3-5-17(13(12)2)26-19-16(10-11-24-19)18(25-26)14-6-8-15(9-7-14)20(21,22)23/h3-9,24H,10-11H2,1-2H3
InChIKeyGJYAUUHNFHQPES-UHFFFAOYSA-N
XLogP5.14
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3643839) is 1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1cccc(-n2nc(-c3ccc(C(F)(F)F)cc3)c3c2NCC3)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is GJYAUUHNFHQPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3/c1-12-4-3-5-17(13(12)2)26-19-16(10-11-24-19)18(25-26)14-6-8-15(9-7-14)20(21,22)23/h3-9,24H,10-11H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 357.38 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3643839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).