[2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone

C23H21N3O2 — CID 4684967

IUPAC[2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone
SMILESCCCCOc1ccc(-c2cc(C(=O)n3cccn3)c3ccccc3n2)cc1
InChIInChI=1S/C23H21N3O2/c1-2-3-15-28-18-11-9-17(10-12-18)22-16-20(23(27)26-14-6-13-24-26)19-7-4-5-8-21(19)25-22/h4-14,16H,2-3,15H2,1H3
InChIKeyPREWFCVXAQUYBT-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.97
Rot. Bonds6

About [2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone

[2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone (PubChem CID 4684967) has the molecular formula C23H21N3O2 and a molecular weight of 371.44 g/mol. Its IUPAC name is [2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone
PubChem CID4684967
Molecular FormulaC23H21N3O2
Molecular Weight371.44 g/mol
Exact Mass371.16
IUPAC Name[2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone
SMILESCCCCOc1ccc(-c2cc(C(=O)n3cccn3)c3ccccc3n2)cc1
InChIInChI=1S/C23H21N3O2/c1-2-3-15-28-18-11-9-17(10-12-18)22-16-20(23(27)26-14-6-13-24-26)19-7-4-5-8-21(19)25-22/h4-14,16H,2-3,15H2,1H3
InChIKeyPREWFCVXAQUYBT-UHFFFAOYSA-N
XLogP4.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone
CID 2168689
[2-(4-chlorophenyl)quinolin-4-yl]-pyrazol-1-ylmethanone
CID 4319372
[2-(4-butoxyphenyl)quinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 5093684
[2-[4-[3-(ethylamino)propoxy]phenyl]quinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 10179324
2-(4-butoxyphenyl)quinolin-4-amine
CID 95493431
2-(4-butoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]quinoline-4-carboxamide
CID 3274863
2-(4-butoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]quinoline-4-carboxamide
CID 6873482
[4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]-2,5-dimethylpiperazin-1-yl]-[2-(4-ethoxyphenyl)quinolin-4-yl]methanone
CID 3504538
4-[4-(4-methylquinolin-2-yl)phenoxy]butanoic acid
CID 17466697
N-[(E)-(4-butoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049590
2-(3-butoxyphenyl)quinoline-4-carbohydrazide
CID 3492380
2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid
CID 170148625

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone?
The IUPAC name of [2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone (CID 4684967) is [2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone.
What is the SMILES notation for [2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone?
The canonical SMILES for [2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone is CCCCOc1ccc(-c2cc(C(=O)n3cccn3)c3ccccc3n2)cc1.
What is the InChIKey of [2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone?
The InChIKey is PREWFCVXAQUYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-2-3-15-28-18-11-9-17(10-12-18)22-16-20(23(27)26-14-6-13-24-26)19-7-4-5-8-21(19)25-22/h4-14,16H,2-3,15H2,1H3.
What are the key properties of [2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone?
[2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone has a molecular weight of 371.44 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxyphenyl)quinolin-4-yl]-pyrazol-1-ylmethanone is sourced from PubChem (CID 4684967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).