N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide

C26H23ClN6O — CID 19512796

About N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide

N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 19512796) has the molecular formula C26H23ClN6O and a molecular weight of 470.96 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
• PubChem CID: 19512796
• Molecular Formula: C26H23ClN6O
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.16
• IUPAC Name: N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
• SMILES: Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccn(Cc3cccc(Cl)c3)n2)c2ccccc2n1
• InChI: InChI=1S/C26H23ClN6O/c1-16-25(17(2)32(3)30-16)23-14-21(20-9-4-5-10-22(20)28-23)26(34)29-24-11-12-33(31-24)15-18-7-6-8-19(27)13-18/h4-14H,15H2,1-3H3,(H,29,31,34)
• InChIKey: AOWMEQMKYWQQRD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?

The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide (CID 19512796) is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide.

What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?

The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide is Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccn(Cc3cccc(Cl)c3)n2)c2ccccc2n1.

What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?

The InChIKey is AOWMEQMKYWQQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O/c1-16-25(17(2)32(3)30-16)23-14-21(20-9-4-5-10-22(20)28-23)26(34)29-24-11-12-33(31-24)15-18-7-6-8-19(27)13-18/h4-14H,15H2,1-3H3,(H,29,31,34).

What are the key properties of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide?

N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 470.96 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 19512796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).