2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine

C23H23F3N4O — CID 75203815

IUPAC2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine
SMILESCCCCOc1ccc(-c2cc3nc(-c4cc(C(F)(F)F)nn4C)ccc3[nH]2)c(C)c1
InChIInChI=1S/C23H23F3N4O/c1-4-5-10-31-15-6-7-16(14(2)11-15)19-12-20-17(27-19)8-9-18(28-20)21-13-22(23(24,25)26)29-30(21)3/h6-9,11-13,27H,4-5,10H2,1-3H3
InChIKeyXZBDSLUVYZIODN-UHFFFAOYSA-N
MW428.46 g/mol
LogP6.14
Rot. Bonds6

About 2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine

2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine (PubChem CID 75203815) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine
PubChem CID75203815
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine
SMILESCCCCOc1ccc(-c2cc3nc(-c4cc(C(F)(F)F)nn4C)ccc3[nH]2)c(C)c1
InChIInChI=1S/C23H23F3N4O/c1-4-5-10-31-15-6-7-16(14(2)11-15)19-12-20-17(27-19)8-9-18(28-20)21-13-22(23(24,25)26)29-30(21)3/h6-9,11-13,27H,4-5,10H2,1-3H3
InChIKeyXZBDSLUVYZIODN-UHFFFAOYSA-N
XLogP6.14
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine (CID 75203815) is 2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine is CCCCOc1ccc(-c2cc3nc(-c4cc(C(F)(F)F)nn4C)ccc3[nH]2)c(C)c1.
What is the InChIKey of 2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is XZBDSLUVYZIODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-4-5-10-31-15-6-7-16(14(2)11-15)19-12-20-17(27-19)8-9-18(28-20)21-13-22(23(24,25)26)29-30(21)3/h6-9,11-13,27H,4-5,10H2,1-3H3.
What are the key properties of 2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine?
2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 428.46 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-2-methylphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 75203815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).