4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide

C24H25N5O3 — CID 5109539

IUPAC4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)NN=C2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H25N5O3/c1-17-15-23(29(31)32)27-28(17)16-18-7-9-21(10-8-18)24(30)26-25-22-13-11-20(12-14-22)19-5-3-2-4-6-19/h2-10,15,20H,11-14,16H2,1H3,(H,26,30)/b25-22-
InChIKeyVOHBHUHLIDOJOF-LVWGJNHUSA-N
MW431.50 g/mol
LogP4.59
Rot. Bonds6

About 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide

4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide (PubChem CID 5109539) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide.

Molecular Properties

Compound Name4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide
PubChem CID5109539
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)NN=C2CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C24H25N5O3/c1-17-15-23(29(31)32)27-28(17)16-18-7-9-21(10-8-18)24(30)26-25-22-13-11-20(12-14-22)19-5-3-2-4-6-19/h2-10,15,20H,11-14,16H2,1H3,(H,26,30)/b25-22-
InChIKeyVOHBHUHLIDOJOF-LVWGJNHUSA-N
XLogP4.59
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide?
The IUPAC name of 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide (CID 5109539) is 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide.
What is the SMILES notation for 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide?
The canonical SMILES for 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide is Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)NN=C2CCC(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide?
The InChIKey is VOHBHUHLIDOJOF-LVWGJNHUSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-17-15-23(29(31)32)27-28(17)16-18-7-9-21(10-8-18)24(30)26-25-22-13-11-20(12-14-22)19-5-3-2-4-6-19/h2-10,15,20H,11-14,16H2,1H3,(H,26,30)/b25-22-.
What are the key properties of 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide?
4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide has a molecular weight of 431.50 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-[(4-phenylcyclohexylidene)amino]benzamide is sourced from PubChem (CID 5109539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).