N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide

C28H26Cl2N6O — CID 19515689

IUPACN-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4Cl)c3C)c3ccccc3n2)c(C)n1
InChIInChI=1S/C28H26Cl2N6O/c1-5-35-15-23(16(2)33-35)26-13-22(21-8-6-7-9-25(21)31-26)28(37)32-27-17(3)34-36(18(27)4)14-19-10-11-20(29)12-24(19)30/h6-13,15H,5,14H2,1-4H3,(H,32,37)
InChIKeyTWLOMLMLODYLNN-UHFFFAOYSA-N
MW533.46 g/mol
LogP6.85
Rot. Bonds6

About N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide

N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19515689) has the molecular formula C28H26Cl2N6O and a molecular weight of 533.46 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19515689
Molecular FormulaC28H26Cl2N6O
Molecular Weight533.46 g/mol
Exact Mass532.15
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4Cl)c3C)c3ccccc3n2)c(C)n1
InChIInChI=1S/C28H26Cl2N6O/c1-5-35-15-23(16(2)33-35)26-13-22(21-8-6-7-9-25(21)31-26)28(37)32-27-17(3)34-36(18(27)4)14-19-10-11-20(29)12-24(19)30/h6-13,15H,5,14H2,1-4H3,(H,32,37)
InChIKeyTWLOMLMLODYLNN-UHFFFAOYSA-N
XLogP6.85
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.46
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 19511541
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[2-(1-ethyl-3-methylpyrazol-4-yl)quinolin-4-yl]methanone
CID 19518857
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1,5-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512504
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511596
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511592
2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511597
2,4-dichloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088754
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19515716
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 19511666
N-(2,6-dichlorophenyl)-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511727
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 19511477
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-phenylquinoline-4-carboxamide
CID 1236021

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide (CID 19515689) is N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccc(Cl)cc4Cl)c3C)c3ccccc3n2)c(C)n1.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is TWLOMLMLODYLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N6O/c1-5-35-15-23(16(2)33-35)26-13-22(21-8-6-7-9-25(21)31-26)28(37)32-27-17(3)34-36(18(27)4)14-19-10-11-20(29)12-24(19)30/h6-13,15H,5,14H2,1-4H3,(H,32,37).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 533.46 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19515689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).