N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide

C27H21N5O — CID 3647905

IUPACN-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H21N5O/c1-19-11-13-21(14-12-19)26-22(18-32(31-26)23-8-3-2-4-9-23)17-28-30-27(33)25-16-15-20-7-5-6-10-24(20)29-25/h2-18H,1H3,(H,30,33)
InChIKeyCXEVAUYCIWFIBO-UHFFFAOYSA-N
MW431.50 g/mol
LogP5.16
Rot. Bonds5

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

N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide (PubChem CID 3647905) has the molecular formula C27H21N5O and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide
PubChem CID3647905
Molecular FormulaC27H21N5O
Molecular Weight431.50 g/mol
Exact Mass431.17
IUPAC NameN-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2ccc3ccccc3n2)cc1
InChIInChI=1S/C27H21N5O/c1-19-11-13-21(14-12-19)26-22(18-32(31-26)23-8-3-2-4-9-23)17-28-30-27(33)25-16-15-20-7-5-6-10-24(20)29-25/h2-18H,1H3,(H,30,33)
InChIKeyCXEVAUYCIWFIBO-UHFFFAOYSA-N
XLogP5.16
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 55.16
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)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)quinoline-2-carboximidamide
CID 135602467
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6024301
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 7976863
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(1,3-diphenylpyrazol-4-yl)methylideneamino]quinolin-2-amine
CID 5213107
[4,5-diacetyloxy-2-[[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamoyl]phenyl] acetate
CID 139220582
N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 6270484
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(3-methylquinoxalin-2-yl)oxypropanamide
CID 134695270
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide
CID 2856899
N-cyclopropyl-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 9352555
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide?
The IUPAC name of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide (CID 3647905) is N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide.
What is the SMILES notation for N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide?
The canonical SMILES for N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2ccc3ccccc3n2)cc1.
What is the InChIKey of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide?
The InChIKey is CXEVAUYCIWFIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O/c1-19-11-13-21(14-12-19)26-22(18-32(31-26)23-8-3-2-4-9-23)17-28-30-27(33)25-16-15-20-7-5-6-10-24(20)29-25/h2-18H,1H3,(H,30,33).
What are the key properties of N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide?
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide is sourced from PubChem (CID 3647905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).