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

C28H21Cl2N5O3 — CID 137091056

IUPAC5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccnc4cc(Cl)ccc34)c(-c3ccc(Cl)cc3)c2C)ccc1O
InChIInChI=1S/C28H21Cl2N5O3/c1-16-26(28(37)33-32-15-17-3-10-24(36)25(13-17)38-2)34-35(27(16)18-4-6-19(29)7-5-18)23-11-12-31-22-14-20(30)8-9-21(22)23/h3-15,36H,1-2H3,(H,33,37)/b32-15+
InChIKeyBMYXFIAJLAUAED-VWJSQJICSA-N
MW546.41 g/mol
LogP6.18
Rot. Bonds6

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

5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (PubChem CID 137091056) has the molecular formula C28H21Cl2N5O3 and a molecular weight of 546.41 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
PubChem CID137091056
Molecular FormulaC28H21Cl2N5O3
Molecular Weight546.41 g/mol
Exact Mass545.10
IUPAC Name5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2nn(-c3ccnc4cc(Cl)ccc34)c(-c3ccc(Cl)cc3)c2C)ccc1O
InChIInChI=1S/C28H21Cl2N5O3/c1-16-26(28(37)33-32-15-17-3-10-24(36)25(13-17)38-2)34-35(27(16)18-4-6-19(29)7-5-18)23-11-12-31-22-14-20(30)8-9-21(22)23/h3-15,36H,1-2H3,(H,33,37)/b32-15+
InChIKeyBMYXFIAJLAUAED-VWJSQJICSA-N
XLogP6.18
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.41
LogP ≤ 56.18
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
(Z)-1-(4-chlorophenyl)-2-[4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenoxy]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 70686500
N''-[(E)-(3-ethoxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-(3-pyridyl)cinchoninohydrazide
CID 135510247
3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]pyrazole-5-carboxamide
CID 136126502
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrazole-5-carboxamide
CID 25148260
3-(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]pyrazole-5-carboxamide
CID 25148262
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
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide
CID 137175254
N'-(7-chloro-4-quinolyl)-2-[(E)-(3,4,5-trimethoxyphenyl)methyleneamino]benzohydrazide
CID 137631354
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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide (CID 137091056) is 5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide is COc1cc(/C=N/NC(=O)c2nn(-c3ccnc4cc(Cl)ccc34)c(-c3ccc(Cl)cc3)c2C)ccc1O.
What is the InChIKey of 5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
The InChIKey is BMYXFIAJLAUAED-VWJSQJICSA-N. The full InChI is InChI=1S/C28H21Cl2N5O3/c1-16-26(28(37)33-32-15-17-3-10-24(36)25(13-17)38-2)34-35(27(16)18-4-6-19(29)7-5-18)23-11-12-31-22-14-20(30)8-9-21(22)23/h3-15,36H,1-2H3,(H,33,37)/b32-15+.
What are the key properties of 5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide has a molecular weight of 546.41 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(7-chloroquinolin-4-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 137091056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).