4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

C30H27N5O — CID 6024301

IUPAC4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C30H27N5O/c1-21-9-13-24(14-10-21)29-26(20-34(33-29)27-7-5-4-6-8-27)19-31-32-30(36)25-15-17-28(18-16-25)35-22(2)11-12-23(35)3/h4-20H,1-3H3,(H,32,36)/b31-19-
InChIKeyFUBZOESXLLVHNV-DXJNIWACSA-N
MW473.58 g/mol
LogP6.02
Rot. Bonds6

About 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (PubChem CID 6024301) has the molecular formula C30H27N5O and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
PubChem CID6024301
Molecular FormulaC30H27N5O
Molecular Weight473.58 g/mol
Exact Mass473.22
IUPAC Name4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
InChIInChI=1S/C30H27N5O/c1-21-9-13-24(14-10-21)29-26(20-34(33-29)27-7-5-4-6-8-27)19-31-32-30(36)25-15-17-28(18-16-25)35-22(2)11-12-23(35)3/h4-20H,1-3H3,(H,32,36)/b31-19-
InChIKeyFUBZOESXLLVHNV-DXJNIWACSA-N
XLogP6.02
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6288798
N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 6270484
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
N-[(Z)-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-hydroxybenzamide
CID 9073073
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 51061653
4-amino-N-[(Z)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9071102
4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 1363818
4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 45055061
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinoline-2-carboxamide
CID 3647905

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide (CID 6024301) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1.
What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
The InChIKey is FUBZOESXLLVHNV-DXJNIWACSA-N. The full InChI is InChI=1S/C30H27N5O/c1-21-9-13-24(14-10-21)29-26(20-34(33-29)27-7-5-4-6-8-27)19-31-32-30(36)25-15-17-28(18-16-25)35-22(2)11-12-23(35)3/h4-20H,1-3H3,(H,32,36)/b31-19-.
What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide?
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 473.58 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 6024301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).