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

C26H25N7O — CID 19511597

IUPAC2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3ncn(Cc4ccccc4C)n3)c3ccccc3n2)c(C)n1
InChIInChI=1S/C26H25N7O/c1-4-32-15-22(18(3)30-32)24-13-21(20-11-7-8-12-23(20)28-24)25(34)29-26-27-16-33(31-26)14-19-10-6-5-9-17(19)2/h5-13,15-16H,4,14H2,1-3H3,(H,29,31,34)
InChIKeyLBTWKXLVGMVYDD-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.63
Rot. Bonds6

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

2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide (PubChem CID 19511597) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
PubChem CID19511597
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3ncn(Cc4ccccc4C)n3)c3ccccc3n2)c(C)n1
InChIInChI=1S/C26H25N7O/c1-4-32-15-22(18(3)30-32)24-13-21(20-11-7-8-12-23(20)28-24)25(34)29-26-27-16-33(31-26)14-19-10-6-5-9-17(19)2/h5-13,15-16H,4,14H2,1-3H3,(H,29,31,34)
InChIKeyLBTWKXLVGMVYDD-UHFFFAOYSA-N
XLogP4.63
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(1,3-dimethylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511903
N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518422
2-(1,3-dimethylpyrazol-4-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511893
2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 19511541
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 19511477
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(3-methoxypropyl)quinoline-4-carboxamide
CID 19511666
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19515689
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)quinolin-4-yl]methanol
CID 66509490
2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19512192

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide?
The IUPAC name of 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide (CID 19511597) is 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide?
The canonical SMILES for 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)Nc3ncn(Cc4ccccc4C)n3)c3ccccc3n2)c(C)n1.
What is the InChIKey of 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide?
The InChIKey is LBTWKXLVGMVYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-4-32-15-22(18(3)30-32)24-13-21(20-11-7-8-12-23(20)28-24)25(34)29-26-27-16-33(31-26)14-19-10-6-5-9-17(19)2/h5-13,15-16H,4,14H2,1-3H3,(H,29,31,34).
What are the key properties of 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide?
2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide is sourced from PubChem (CID 19511597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).