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

C25H22FN7O — CID 19512192

IUPAC2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
SMILESCCn1ncc(-c2cc(C(=O)Nc3ncn(Cc4ccc(F)cc4)n3)c3ccccc3n2)c1C
InChIInChI=1S/C25H22FN7O/c1-3-33-16(2)21(13-28-33)23-12-20(19-6-4-5-7-22(19)29-23)24(34)30-25-27-15-32(31-25)14-17-8-10-18(26)11-9-17/h4-13,15H,3,14H2,1-2H3,(H,30,31,34)
InChIKeyKXEDMJPBIJDGTD-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.46
Rot. Bonds6

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

2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide (PubChem CID 19512192) has the molecular formula C25H22FN7O and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
PubChem CID19512192
Molecular FormulaC25H22FN7O
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
SMILESCCn1ncc(-c2cc(C(=O)Nc3ncn(Cc4ccc(F)cc4)n3)c3ccccc3n2)c1C
InChIInChI=1S/C25H22FN7O/c1-3-33-16(2)21(13-28-33)23-12-20(19-6-4-5-7-22(19)29-23)24(34)30-25-27-15-32(31-25)14-17-8-10-18(26)11-9-17/h4-13,15H,3,14H2,1-2H3,(H,30,31,34)
InChIKeyKXEDMJPBIJDGTD-UHFFFAOYSA-N
XLogP4.46
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,5-dimethylpyrazol-4-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19512518
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518408
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511596
2-(1-ethylpyrazol-4-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide
CID 19518726
N-(2,6-dimethylphenyl)-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512043
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511592
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512243
2-(1-ethyl-5-methylpyrazol-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 19512084
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518757
2-(1-ethyl-5-methylpyrazol-4-yl)-N-propan-2-ylquinoline-4-carboxamide
CID 19512119
2-(1-ethyl-5-methylpyrazol-4-yl)-N-(3-hydroxyphenyl)quinoline-4-carboxamide
CID 19512303
N-(2,3-dimethylphenyl)-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512000

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide?
The IUPAC name of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide (CID 19512192) is 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide?
The canonical SMILES for 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide is CCn1ncc(-c2cc(C(=O)Nc3ncn(Cc4ccc(F)cc4)n3)c3ccccc3n2)c1C.
What is the InChIKey of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide?
The InChIKey is KXEDMJPBIJDGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O/c1-3-33-16(2)21(13-28-33)23-12-20(19-6-4-5-7-22(19)29-23)24(34)30-25-27-15-32(31-25)14-17-8-10-18(26)11-9-17/h4-13,15H,3,14H2,1-2H3,(H,30,31,34).
What are the key properties of 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide?
2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide has a molecular weight of 455.50 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]quinoline-4-carboxamide is sourced from PubChem (CID 19512192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).