2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide

C25H26N4O — CID 3415782

IUPAC2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide
SMILESCCn1cc(CNC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)c(C)n1
InChIInChI=1S/C25H26N4O/c1-5-29-15-20(18(4)28-29)14-26-25(30)22-13-24(19-11-10-16(2)17(3)12-19)27-23-9-7-6-8-21(22)23/h6-13,15H,5,14H2,1-4H3,(H,26,30)
InChIKeyAHTLNDTXVQQJKD-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.97
Rot. Bonds5

About 2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide

2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide (PubChem CID 3415782) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide
PubChem CID3415782
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide
SMILESCCn1cc(CNC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)c(C)n1
InChIInChI=1S/C25H26N4O/c1-5-29-15-20(18(4)28-29)14-26-25(30)22-13-24(19-11-10-16(2)17(3)12-19)27-23-9-7-6-8-21(22)23/h6-13,15H,5,14H2,1-4H3,(H,26,30)
InChIKeyAHTLNDTXVQQJKD-UHFFFAOYSA-N
XLogP4.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide (CID 3415782) is 2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide is CCn1cc(CNC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)c(C)n1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide?
The InChIKey is AHTLNDTXVQQJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-5-29-15-20(18(4)28-29)14-26-25(30)22-13-24(19-11-10-16(2)17(3)12-19)27-23-9-7-6-8-21(22)23/h6-13,15H,5,14H2,1-4H3,(H,26,30).
What are the key properties of 2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide?
2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 3415782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).