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

C25H25N5O — CID 16553512

IUPACN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C25H25N5O/c1-17-10-11-18(2)29(17)22-14-12-21(13-15-22)25(31)27-26-16-24-19(3)28-30(20(24)4)23-8-6-5-7-9-23/h5-16H,1-4H3,(H,27,31)/b26-16+
InChIKeyRMIKXABOUYYEST-WGOQTCKBSA-N
MW411.51 g/mol
LogP4.66
Rot. Bonds5

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

N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 16553512) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID16553512
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC NameN-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIInChI=1S/C25H25N5O/c1-17-10-11-18(2)29(17)22-14-12-21(13-15-22)25(31)27-26-16-24-19(3)28-30(20(24)4)23-8-6-5-7-9-23/h5-16H,1-4H3,(H,27,31)/b26-16+
InChIKeyRMIKXABOUYYEST-WGOQTCKBSA-N
XLogP4.66
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.66
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

N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-methoxybenzamide
CID 6200239
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998225
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3,5-dihydroxybenzamide
CID 17126791
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]benzamide
CID 50856364
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 6880016
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 3888032
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 6871391
4-methoxy-N-[(Z)-(5-methoxy-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 5452451
N-[(Z)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(4-phenylphenyl)-1H-pyrazole-5-carboxamide
CID 6105907
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136782182
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 6030530
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (CID 16553512) is N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccc(-n2c(C)ccc2C)cc1.
What is the InChIKey of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is RMIKXABOUYYEST-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H25N5O/c1-17-10-11-18(2)29(17)22-14-12-21(13-15-22)25(31)27-26-16-24-19(3)28-30(20(24)4)23-8-6-5-7-9-23/h5-16H,1-4H3,(H,27,31)/b26-16+.
What are the key properties of N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 411.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 16553512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).