6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one

C25H24ClN3O — CID 70383588

IUPAC6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one
SMILESCc1cc(C(=O)CCCCCc2cc(-c3ccn[nH]3)ccc2Cl)c2ccccc2n1
InChIInChI=1S/C25H24ClN3O/c1-17-15-21(20-8-5-6-9-24(20)28-17)25(30)10-4-2-3-7-18-16-19(11-12-22(18)26)23-13-14-27-29-23/h5-6,8-9,11-16H,2-4,7,10H2,1H3,(H,27,29)
InChIKeyXGHRSTHWNXORSQ-UHFFFAOYSA-N
MW417.94 g/mol
LogP6.57
Rot. Bonds8

About 6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one

6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one (PubChem CID 70383588) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one.

Molecular Properties

Compound Name6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one
PubChem CID70383588
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one
SMILESCc1cc(C(=O)CCCCCc2cc(-c3ccn[nH]3)ccc2Cl)c2ccccc2n1
InChIInChI=1S/C25H24ClN3O/c1-17-15-21(20-8-5-6-9-24(20)28-17)25(30)10-4-2-3-7-18-16-19(11-12-22(18)26)23-13-14-27-29-23/h5-6,8-9,11-16H,2-4,7,10H2,1H3,(H,27,29)
InChIKeyXGHRSTHWNXORSQ-UHFFFAOYSA-N
XLogP6.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylquinolin-4-yl)heptan-1-one
CID 54325185
1-(2-methylquinolin-4-yl)-3-(1,2-thiazol-5-yl)propan-1-one
CID 70383447
2-(4-methylphenyl)-1-(2-methylquinolin-4-yl)ethanone
CID 105078848
1-(2-phenylquinolin-4-yl)heptan-1-one
CID 159379638
2-methoxy-1-(2-methylquinolin-4-yl)ethanone
CID 105115074
3-methyl-1-(2-methylquinolin-4-yl)butan-1-one
CID 105077594
3-methyl-1-(2-methylquinolin-4-yl)but-3-en-1-one
CID 105112623
N-[[2-chloro-5-(1H-pyrazol-5-yl)phenyl]methyl]carbamate
CID 86668920
4-hexyl-2-methylquinoline
CID 12861362
2-(1-methylimidazol-2-yl)-1-(2-methylquinolin-4-yl)ethanone
CID 105116313
2-ethyl-1-(2-methylquinolin-4-yl)butan-1-one
CID 102319888
2-(2-methyl-4-phenylquinolin-3-yl)-N-[3-(1H-pyrazol-5-yl)phenyl]acetamide
CID 112820574

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one?
The IUPAC name of 6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one (CID 70383588) is 6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one.
What is the SMILES notation for 6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one?
The canonical SMILES for 6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one is Cc1cc(C(=O)CCCCCc2cc(-c3ccn[nH]3)ccc2Cl)c2ccccc2n1.
What is the InChIKey of 6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one?
The InChIKey is XGHRSTHWNXORSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O/c1-17-15-21(20-8-5-6-9-24(20)28-17)25(30)10-4-2-3-7-18-16-19(11-12-22(18)26)23-13-14-27-29-23/h5-6,8-9,11-16H,2-4,7,10H2,1H3,(H,27,29).
What are the key properties of 6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one?
6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one has a molecular weight of 417.94 g/mol, XLogP of 6.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-(1H-pyrazol-5-yl)phenyl]-1-(2-methylquinolin-4-yl)hexan-1-one is sourced from PubChem (CID 70383588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).