6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide

C24H23BrN4O — CID 3581422

IUPAC6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
SMILESCCn1cc(CNC(=O)c2cc(-c3cc(C)ccc3C)nc3ccc(Br)cc23)cn1
InChIInChI=1S/C24H23BrN4O/c1-4-29-14-17(13-27-29)12-26-24(30)21-11-23(19-9-15(2)5-6-16(19)3)28-22-8-7-18(25)10-20(21)22/h5-11,13-14H,4,12H2,1-3H3,(H,26,30)
InChIKeyCEFFNIZDJDKUID-UHFFFAOYSA-N
MW463.38 g/mol
LogP5.43
Rot. Bonds5

About 6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide

6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide (PubChem CID 3581422) has the molecular formula C24H23BrN4O and a molecular weight of 463.38 g/mol. Its IUPAC name is 6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
PubChem CID3581422
Molecular FormulaC24H23BrN4O
Molecular Weight463.38 g/mol
Exact Mass462.11
IUPAC Name6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
SMILESCCn1cc(CNC(=O)c2cc(-c3cc(C)ccc3C)nc3ccc(Br)cc23)cn1
InChIInChI=1S/C24H23BrN4O/c1-4-29-14-17(13-27-29)12-26-24(30)21-11-23(19-9-15(2)5-6-16(19)3)28-22-8-7-18(25)10-20(21)22/h5-11,13-14H,4,12H2,1-3H3,(H,26,30)
InChIKeyCEFFNIZDJDKUID-UHFFFAOYSA-N
XLogP5.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide?
The IUPAC name of 6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide (CID 3581422) is 6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide is CCn1cc(CNC(=O)c2cc(-c3cc(C)ccc3C)nc3ccc(Br)cc23)cn1.
What is the InChIKey of 6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide?
The InChIKey is CEFFNIZDJDKUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O/c1-4-29-14-17(13-27-29)12-26-24(30)21-11-23(19-9-15(2)5-6-16(19)3)28-22-8-7-18(25)10-20(21)22/h5-11,13-14H,4,12H2,1-3H3,(H,26,30).
What are the key properties of 6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide?
6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide has a molecular weight of 463.38 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2,5-dimethylphenyl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 3581422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).