N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide

C25H21N5O4 — CID 21369267

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21N5O4/c1-16-23(17(2)29(28-16)19-8-4-3-5-9-19)27-25(32)21-10-6-7-11-22(21)26-24(31)18-12-14-20(15-13-18)30(33)34/h3-15H,1-2H3,(H,26,31)(H,27,32)
InChIKeyIFLVEVMVEGJEPT-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.90
Rot. Bonds6

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide (PubChem CID 21369267) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide
PubChem CID21369267
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H21N5O4/c1-16-23(17(2)29(28-16)19-8-4-3-5-9-19)27-25(32)21-10-6-7-11-22(21)26-24(31)18-12-14-20(15-13-18)30(33)34/h3-15H,1-2H3,(H,26,31)(H,27,32)
InChIKeyIFLVEVMVEGJEPT-UHFFFAOYSA-N
XLogP4.90
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 21369289
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-methyl-3-nitrobenzamide
CID 51275512
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(2-nitrophenyl)sulfonylamino]benzamide
CID 21369279
4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
5-chloro-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-nitrobenzamide
CID 16960970
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-fluorobenzamide
CID 51275491
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3,4-dimethylbenzamide
CID 16575158
4-[(4-chlorobenzoyl)amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)benzamide
CID 21369168
N-(2-hydroxy-5-nitrophenyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477769
2-methyl-3-[(4-nitrobenzoyl)amino]benzoic acid
CID 28671223
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 17311359
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 21369273

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide (CID 21369267) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide?
The InChIKey is IFLVEVMVEGJEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4/c1-16-23(17(2)29(28-16)19-8-4-3-5-9-19)27-25(32)21-10-6-7-11-22(21)26-24(31)18-12-14-20(15-13-18)30(33)34/h3-15H,1-2H3,(H,26,31)(H,27,32).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide has a molecular weight of 455.47 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-nitrobenzoyl)amino]benzamide is sourced from PubChem (CID 21369267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).