N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide

C28H23N5O — CID 4504163

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C=NNC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C28H23N5O/c1-19-25(20(2)33(32-19)22-13-7-4-8-14-22)18-29-31-28(34)24-17-27(21-11-5-3-6-12-21)30-26-16-10-9-15-23(24)26/h3-18H,1-2H3,(H,31,34)
InChIKeyXVTFQLZUFANVLJ-UHFFFAOYSA-N
MW445.53 g/mol
LogP5.47
Rot. Bonds5

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 4504163) has the molecular formula C28H23N5O and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID4504163
Molecular FormulaC28H23N5O
Molecular Weight445.53 g/mol
Exact Mass445.19
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C=NNC(=O)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C28H23N5O/c1-19-25(20(2)33(32-19)22-13-7-4-8-14-22)18-29-31-28(34)24-17-27(21-11-5-3-6-12-21)30-26-16-10-9-15-23(24)26/h3-18H,1-2H3,(H,31,34)
InChIKeyXVTFQLZUFANVLJ-UHFFFAOYSA-N
XLogP5.47
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-thiophen-2-ylquinoline-4-carboxamide
CID 6874751
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 6900372
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6105907
N-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 2368402
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135645959
N-[(E)-(6-methyl-2-pyridinyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6884131
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dihydroxybenzamide
CID 17126791
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 135533651
N-[(E)-(4-methoxy-2-methylphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126053693
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135544851
N-[(Z)-[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126037298
2-(4-methylphenyl)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
CID 7933730

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide (CID 4504163) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C=NNC(=O)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is XVTFQLZUFANVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O/c1-19-25(20(2)33(32-19)22-13-7-4-8-14-22)18-29-31-28(34)24-17-27(21-11-5-3-6-12-21)30-26-16-10-9-15-23(24)26/h3-18H,1-2H3,(H,31,34).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 4504163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).