(3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol

C27H20Cl3N3O — CID 74220813

IUPAC(3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol
SMILESCn1cc(C(O)(c2ccc(Cl)cc2)c2ccc3nc(Cl)c(Cc4ccccc4)c(Cl)c3c2)cn1
InChIInChI=1S/C27H20Cl3N3O/c1-33-16-20(15-31-33)27(34,18-7-10-21(28)11-8-18)19-9-12-24-22(14-19)25(29)23(26(30)32-24)13-17-5-3-2-4-6-17/h2-12,14-16,34H,13H2,1H3
InChIKeyOOVDWIGQIZNEQZ-UHFFFAOYSA-N
MW508.84 g/mol
LogP6.80
Rot. Bonds5

About (3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol

(3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol (PubChem CID 74220813) has the molecular formula C27H20Cl3N3O and a molecular weight of 508.84 g/mol. Its IUPAC name is (3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol.

Molecular Properties

Compound Name(3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol
PubChem CID74220813
Molecular FormulaC27H20Cl3N3O
Molecular Weight508.84 g/mol
Exact Mass507.07
IUPAC Name(3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol
SMILESCn1cc(C(O)(c2ccc(Cl)cc2)c2ccc3nc(Cl)c(Cc4ccccc4)c(Cl)c3c2)cn1
InChIInChI=1S/C27H20Cl3N3O/c1-33-16-20(15-31-33)27(34,18-7-10-21(28)11-8-18)19-9-12-24-22(14-19)25(29)23(26(30)32-24)13-17-5-3-2-4-6-17/h2-12,14-16,34H,13H2,1H3
InChIKeyOOVDWIGQIZNEQZ-UHFFFAOYSA-N
XLogP6.80
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.84
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol?
The IUPAC name of (3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol (CID 74220813) is (3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol.
What is the SMILES notation for (3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol?
The canonical SMILES for (3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol is Cn1cc(C(O)(c2ccc(Cl)cc2)c2ccc3nc(Cl)c(Cc4ccccc4)c(Cl)c3c2)cn1.
What is the InChIKey of (3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol?
The InChIKey is OOVDWIGQIZNEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl3N3O/c1-33-16-20(15-31-33)27(34,18-7-10-21(28)11-8-18)19-9-12-24-22(14-19)25(29)23(26(30)32-24)13-17-5-3-2-4-6-17/h2-12,14-16,34H,13H2,1H3.
What are the key properties of (3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol?
(3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol has a molecular weight of 508.84 g/mol, XLogP of 6.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,4-dichloroquinolin-6-yl)-(4-chlorophenyl)-(1-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 74220813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).