2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide

C23H20ClFN4O — CID 55858078

IUPAC2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C23H20ClFN4O/c1-29(23(30)17-6-10-20-16(13-17)7-11-22(24)26-20)12-2-3-19-14-21(28-27-19)15-4-8-18(25)9-5-15/h4-11,13-14H,2-3,12H2,1H3,(H,27,28)
InChIKeyPRKKUVOPRFKPPP-UHFFFAOYSA-N
MW422.89 g/mol
LogP5.12
Rot. Bonds6

About 2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide

2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide (PubChem CID 55858078) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide
PubChem CID55858078
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C23H20ClFN4O/c1-29(23(30)17-6-10-20-16(13-17)7-11-22(24)26-20)12-2-3-19-14-21(28-27-19)15-4-8-18(25)9-5-15/h4-11,13-14H,2-3,12H2,1H3,(H,27,28)
InChIKeyPRKKUVOPRFKPPP-UHFFFAOYSA-N
XLogP5.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-2-oxoethyl]benzamide
CID 60518643
2-bromo-4-fluoro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylbenzamide
CID 55866365
3-(dimethylsulfamoyl)-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylbenzamide
CID 55863145
4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide
CID 52692671
2-chloro-N-[(2,4-difluorophenyl)methyl]-N-methylquinoline-6-carboxamide
CID 55730341
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N,2,3-trimethylquinoxaline-6-carboxamide
CID 55977344
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55866378
1-acetyl-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-2,3-dihydroindole-5-carboxamide
CID 52692656
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 87042710
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-methylphenyl)propanamide
CID 55766895
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-1H-indazole-3-carboxamide
CID 86998733
2-chloro-N-(2-hydroxy-2-methylpropyl)-N-methylquinoline-6-carboxamide
CID 111663099

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide?
The IUPAC name of 2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide (CID 55858078) is 2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide?
The canonical SMILES for 2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide is CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1ccc2nc(Cl)ccc2c1.
What is the InChIKey of 2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide?
The InChIKey is PRKKUVOPRFKPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c1-29(23(30)17-6-10-20-16(13-17)7-11-22(24)26-20)12-2-3-19-14-21(28-27-19)15-4-8-18(25)9-5-15/h4-11,13-14H,2-3,12H2,1H3,(H,27,28).
What are the key properties of 2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide?
2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide has a molecular weight of 422.89 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 55858078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).