N-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide

C33H24ClN5O2 — CID 4505031

IUPACN-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide
SMILESO=C(NN=Cc1cn(Cc2ccc(Cl)cc2)nc1-c1ccccc1)c1cc(-c2ccccc2O)nc2ccccc12
InChIInChI=1S/C33H24ClN5O2/c34-25-16-14-22(15-17-25)20-39-21-24(32(38-39)23-8-2-1-3-9-23)19-35-37-33(41)28-18-30(27-11-5-7-13-31(27)40)36-29-12-6-4-10-26(28)29/h1-19,21,40H,20H2,(H,37,41)
InChIKeyRAEQBOSDBSKKEY-UHFFFAOYSA-N
MW558.04 g/mol
LogP6.94
Rot. Bonds7

About N-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide

N-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide (PubChem CID 4505031) has the molecular formula C33H24ClN5O2 and a molecular weight of 558.04 g/mol. Its IUPAC name is N-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide
PubChem CID4505031
Molecular FormulaC33H24ClN5O2
Molecular Weight558.04 g/mol
Exact Mass557.16
IUPAC NameN-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide
SMILESO=C(NN=Cc1cn(Cc2ccc(Cl)cc2)nc1-c1ccccc1)c1cc(-c2ccccc2O)nc2ccccc12
InChIInChI=1S/C33H24ClN5O2/c34-25-16-14-22(15-17-25)20-39-21-24(32(38-39)23-8-2-1-3-9-23)19-35-37-33(41)28-18-30(27-11-5-7-13-31(27)40)36-29-12-6-4-10-26(28)29/h1-19,21,40H,20H2,(H,37,41)
InChIKeyRAEQBOSDBSKKEY-UHFFFAOYSA-N
XLogP6.94
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.04
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-pyridin-4-ylquinoline-4-carboxamide
CID 135577415
N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 9143206
N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9147632
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
N-[(E)-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126044502
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135549826
2-(2,4-dichlorophenyl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 135781982
2-(4-ethylphenyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 135781987
2-(2-hydroxyphenyl)-N-[(E)-thiophen-2-ylmethylideneamino]quinoline-4-carboxamide
CID 135647432
N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]pyridine-4-carboxamide
CID 4504148
2-(4-chlorophenyl)-N-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]quinoline-4-carboxamide
CID 136658791
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)quinoline-4-carboxamide
CID 135533609

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide (CID 4505031) is N-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide is O=C(NN=Cc1cn(Cc2ccc(Cl)cc2)nc1-c1ccccc1)c1cc(-c2ccccc2O)nc2ccccc12.
What is the InChIKey of N-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide?
The InChIKey is RAEQBOSDBSKKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClN5O2/c34-25-16-14-22(15-17-25)20-39-21-24(32(38-39)23-8-2-1-3-9-23)19-35-37-33(41)28-18-30(27-11-5-7-13-31(27)40)36-29-12-6-4-10-26(28)29/h1-19,21,40H,20H2,(H,37,41).
What are the key properties of N-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide?
N-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide has a molecular weight of 558.04 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(2-hydroxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 4505031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).