[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol

C28H23Cl2N7O — CID 74221531

IUPAC[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol
SMILESCn1cncc1C(O)(c1ccc2nc(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1)c1cncn1C
InChIInChI=1S/C28H23Cl2N7O/c1-35-16-31-14-24(35)28(38,25-15-32-17-36(25)2)19-6-9-23-21(13-19)26(29)22(27(30)34-23)12-18-4-7-20(8-5-18)37-11-3-10-33-37/h3-11,13-17,38H,12H2,1-2H3
InChIKeyILXMOCXUQZGNDQ-UHFFFAOYSA-N
MW544.45 g/mol
LogP5.07
Rot. Bonds6

About [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol

[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol (PubChem CID 74221531) has the molecular formula C28H23Cl2N7O and a molecular weight of 544.45 g/mol. Its IUPAC name is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol
PubChem CID74221531
Molecular FormulaC28H23Cl2N7O
Molecular Weight544.45 g/mol
Exact Mass543.13
IUPAC Name[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol
SMILESCn1cncc1C(O)(c1ccc2nc(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1)c1cncn1C
InChIInChI=1S/C28H23Cl2N7O/c1-35-16-31-14-24(35)28(38,25-15-32-17-36(25)2)19-6-9-23-21(13-19)26(29)22(27(30)34-23)12-18-4-7-20(8-5-18)37-11-3-10-33-37/h3-11,13-17,38H,12H2,1-2H3
InChIKeyILXMOCXUQZGNDQ-UHFFFAOYSA-N
XLogP5.07
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol?
The IUPAC name of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol (CID 74221531) is [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol is Cn1cncc1C(O)(c1ccc2nc(Cl)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1)c1cncn1C.
What is the InChIKey of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol?
The InChIKey is ILXMOCXUQZGNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N7O/c1-35-16-31-14-24(35)28(38,25-15-32-17-36(25)2)19-6-9-23-21(13-19)26(29)22(27(30)34-23)12-18-4-7-20(8-5-18)37-11-3-10-33-37/h3-11,13-17,38H,12H2,1-2H3.
What are the key properties of [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol?
[2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol has a molecular weight of 544.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-bis(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74221531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).