3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole

C17H18F3N3 — CID 175449973

IUPAC3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole
SMILESCc1cc(C)n(C2C=CC(C)N2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H18F3N3/c1-11-9-13(3)23(21-11)16-8-7-12(2)22(16)15-6-4-5-14(10-15)17(18,19)20/h4-10,12,16H,1-3H3
InChIKeyMRARIEQCQXXLTR-UHFFFAOYSA-N
MW321.35 g/mol
LogP4.48
Rot. Bonds2

About 3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole

3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole (PubChem CID 175449973) has the molecular formula C17H18F3N3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole
PubChem CID175449973
Molecular FormulaC17H18F3N3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole
SMILESCc1cc(C)n(C2C=CC(C)N2c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H18F3N3/c1-11-9-13(3)23(21-11)16-8-7-12(2)22(16)15-6-4-5-14(10-15)17(18,19)20/h4-10,12,16H,1-3H3
InChIKeyMRARIEQCQXXLTR-UHFFFAOYSA-N
XLogP4.48
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole?
The IUPAC name of 3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole (CID 175449973) is 3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole is Cc1cc(C)n(C2C=CC(C)N2c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole?
The InChIKey is MRARIEQCQXXLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3/c1-11-9-13(3)23(21-11)16-8-7-12(2)22(16)15-6-4-5-14(10-15)17(18,19)20/h4-10,12,16H,1-3H3.
What are the key properties of 3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole?
3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole has a molecular weight of 321.35 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole is sourced from PubChem (CID 175449973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).