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

C25H22ClN7O — CID 19511596

IUPACN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3ncn(Cc4ccc(Cl)cc4)n3)c3ccccc3n2)c(C)n1
InChIInChI=1S/C25H22ClN7O/c1-3-32-14-21(16(2)30-32)23-12-20(19-6-4-5-7-22(19)28-23)24(34)29-25-27-15-33(31-25)13-17-8-10-18(26)11-9-17/h4-12,14-15H,3,13H2,1-2H3,(H,29,31,34)
InChIKeyOLGXODKUMVAVKZ-UHFFFAOYSA-N
MW471.95 g/mol
LogP4.97
Rot. Bonds6

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

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19511596) has the molecular formula C25H22ClN7O and a molecular weight of 471.95 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID19511596
Molecular FormulaC25H22ClN7O
Molecular Weight471.95 g/mol
Exact Mass471.16
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCCn1cc(-c2cc(C(=O)Nc3ncn(Cc4ccc(Cl)cc4)n3)c3ccccc3n2)c(C)n1
InChIInChI=1S/C25H22ClN7O/c1-3-32-14-21(16(2)30-32)23-12-20(19-6-4-5-7-22(19)28-23)24(34)29-25-27-15-33(31-25)13-17-8-10-18(26)11-9-17/h4-12,14-15H,3,13H2,1-2H3,(H,29,31,34)
InChIKeyOLGXODKUMVAVKZ-UHFFFAOYSA-N
XLogP4.97
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(1,3-dimethylpyrazol-4-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511893
2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19512192
2-(1,3-dimethylpyrazol-4-yl)-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19511903
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19515689
2-(1-ethylpyrazol-4-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19518726
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-(3-methoxypropyl)quinoline-4-carboxamide
CID 19511666
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518535
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518408
2-(1-ethyl-3-methylpyrazol-4-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 19511477

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide (CID 19511596) is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide is CCn1cc(-c2cc(C(=O)Nc3ncn(Cc4ccc(Cl)cc4)n3)c3ccccc3n2)c(C)n1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is OLGXODKUMVAVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O/c1-3-32-14-21(16(2)30-32)23-12-20(19-6-4-5-7-22(19)28-23)24(34)29-25-27-15-33(31-25)13-17-8-10-18(26)11-9-17/h4-12,14-15H,3,13H2,1-2H3,(H,29,31,34).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide?
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19511596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).