(4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde

C27H23Cl3N6O2 — CID 159139558

About (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde

(4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde (PubChem CID 159139558) has the molecular formula C27H23Cl3N6O2 and a molecular weight of 569.88 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde
• PubChem CID: 159139558
• Molecular Formula: C27H23Cl3N6O2
• Molecular Weight: 569.88 g/mol
• Exact Mass: 568.09
• IUPAC Name: (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde
• SMILES: Cc1cc(Cl)ccc1C(O)c1c(-c2ccccn2)nn(C)c1Cl.Cn1nc(-c2ccccn2)c(C=O)c1Cl
• InChI: InChI=1S/C17H15Cl2N3O.C10H8ClN3O/c1-10-9-11(18)6-7-12(10)16(23)14-15(21-22(2)17(14)19)13-5-3-4-8-20-13;1-14-10(11)7(6-15)9(13-14)8-4-2-3-5-12-8/h3-9,16,23H,1-2H3;2-6H,1H3
• InChIKey: KHXOXXVFPHDVEA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 98.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.88
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde?

The IUPAC name of (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde (CID 159139558) is (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde.

What is the SMILES notation for (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde?

The canonical SMILES for (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde is Cc1cc(Cl)ccc1C(O)c1c(-c2ccccn2)nn(C)c1Cl.Cn1nc(-c2ccccn2)c(C=O)c1Cl.

What is the InChIKey of (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde?

The InChIKey is KHXOXXVFPHDVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O.C10H8ClN3O/c1-10-9-11(18)6-7-12(10)16(23)14-15(21-22(2)17(14)19)13-5-3-4-8-20-13;1-14-10(11)7(6-15)9(13-14)8-4-2-3-5-12-8/h3-9,16,23H,1-2H3;2-6H,1H3.

What are the key properties of (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde?

(4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde has a molecular weight of 569.88 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-2-methylphenyl)-(5-chloro-1-methyl-3-pyridin-2-ylpyrazol-4-yl)methanol;5-chloro-1-methyl-3-pyridin-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 159139558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).