1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C18H16F3N3O — CID 47073949

IUPAC1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(=O)Cn2ccc(C(F)(F)F)n2)c(C)n1-c1ccccc1
InChIInChI=1S/C18H16F3N3O/c1-12-10-15(13(2)24(12)14-6-4-3-5-7-14)16(25)11-23-9-8-17(22-23)18(19,20)21/h3-10H,11H2,1-2H3
InChIKeyAVBDRDMLKWWZSQ-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.19
Rot. Bonds4

About 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 47073949) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID47073949
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(=O)Cn2ccc(C(F)(F)F)n2)c(C)n1-c1ccccc1
InChIInChI=1S/C18H16F3N3O/c1-12-10-15(13(2)24(12)14-6-4-3-5-7-14)16(25)11-23-9-8-17(22-23)18(19,20)21/h3-10H,11H2,1-2H3
InChIKeyAVBDRDMLKWWZSQ-UHFFFAOYSA-N
XLogP4.19
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 47073949) is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(=O)Cn2ccc(C(F)(F)F)n2)c(C)n1-c1ccccc1.
What is the InChIKey of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is AVBDRDMLKWWZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c1-12-10-15(13(2)24(12)14-6-4-3-5-7-14)16(25)11-23-9-8-17(22-23)18(19,20)21/h3-10H,11H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 347.34 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 47073949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).