1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide

C28H21ClFN5O3 — CID 137091060

IUPAC1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccnc4cc(Cl)ccc34)c(-c3ccc(F)cc3)c2C)ccc1O
InChIInChI=1S/C28H21ClFN5O3/c1-16-26(28(37)33-32-15-17-3-10-24(36)25(13-17)38-2)34-35(27(16)18-4-7-20(30)8-5-18)23-11-12-31-22-14-19(29)6-9-21(22)23/h3-15,36H,1-2H3,(H,33,37)/b32-15+
InChIKeyCUBPLGIQFNYQMB-VWJSQJICSA-N
MW529.96 g/mol
LogP5.67
Rot. Bonds6

About 1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide

1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (PubChem CID 137091060) has the molecular formula C28H21ClFN5O3 and a molecular weight of 529.96 g/mol. Its IUPAC name is 1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
PubChem CID137091060
Molecular FormulaC28H21ClFN5O3
Molecular Weight529.96 g/mol
Exact Mass529.13
IUPAC Name1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccnc4cc(Cl)ccc34)c(-c3ccc(F)cc3)c2C)ccc1O
InChIInChI=1S/C28H21ClFN5O3/c1-16-26(28(37)33-32-15-17-3-10-24(36)25(13-17)38-2)34-35(27(16)18-4-7-20(30)8-5-18)23-11-12-31-22-14-19(29)6-9-21(22)23/h3-15,36H,1-2H3,(H,33,37)/b32-15+
InChIKeyCUBPLGIQFNYQMB-VWJSQJICSA-N
XLogP5.67
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.96
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-{(E)-[2-(7-chloroquinolin-4-yl)hydrazinylidene]methyl}-2-methoxyphenol
CID 135515651
N''-[(E)-(3-ethoxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-(3-pyridyl)cinchoninohydrazide
CID 135510247
3-[4-(7-chloro-4-quinolyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxy-phenyl)methyleneamino]propanamide
CID 136241454
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091078
N'-(7-chloro-4-quinolyl)-2-[(E)-(3,4-dimethoxyphenyl)methyleneamino]benzohydrazide
CID 137654033
4-[[(7-Chloroquinolin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 2851165
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 127034011
5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091056
5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 137091057
1-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091059
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091075
1-(3-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137091079

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (CID 137091060) is 1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide is COc1cc(/C=N/NC(=O)c2nn(-c3ccnc4cc(Cl)ccc34)c(-c3ccc(F)cc3)c2C)ccc1O.
What is the InChIKey of 1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The InChIKey is CUBPLGIQFNYQMB-VWJSQJICSA-N. The full InChI is InChI=1S/C28H21ClFN5O3/c1-16-26(28(37)33-32-15-17-3-10-24(36)25(13-17)38-2)34-35(27(16)18-4-7-20(30)8-5-18)23-11-12-31-22-14-19(29)6-9-21(22)23/h3-15,36H,1-2H3,(H,33,37)/b32-15+.
What are the key properties of 1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide has a molecular weight of 529.96 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloroquinolin-4-yl)-5-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 137091060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).