N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

C26H28N6O3 — CID 19346553

IUPACN-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cccc(Cn2nc(C)c(NC(=O)c3cccc(Cn4nc(C)c([N+](=O)[O-])c4C)c3)c2C)c1
InChIInChI=1S/C26H28N6O3/c1-16-8-6-9-21(12-16)14-30-19(4)24(17(2)28-30)27-26(33)23-11-7-10-22(13-23)15-31-20(5)25(32(34)35)18(3)29-31/h6-13H,14-15H2,1-5H3,(H,27,33)
InChIKeyQLSHGFGBMBBPGA-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.88
Rot. Bonds7

About N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 19346553) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID19346553
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cccc(Cn2nc(C)c(NC(=O)c3cccc(Cn4nc(C)c([N+](=O)[O-])c4C)c3)c2C)c1
InChIInChI=1S/C26H28N6O3/c1-16-8-6-9-21(12-16)14-30-19(4)24(17(2)28-30)27-26(33)23-11-7-10-22(13-23)15-31-20(5)25(32(34)35)18(3)29-31/h6-13H,14-15H2,1-5H3,(H,27,33)
InChIKeyQLSHGFGBMBBPGA-UHFFFAOYSA-N
XLogP4.88
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409678
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19338645
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19337732
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19338603
3-(difluoromethoxy)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346556
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783
4-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19341836
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19338646
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19403915
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19395536
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340103

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 19346553) is N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is Cc1cccc(Cn2nc(C)c(NC(=O)c3cccc(Cn4nc(C)c([N+](=O)[O-])c4C)c3)c2C)c1.
What is the InChIKey of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is QLSHGFGBMBBPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-16-8-6-9-21(12-16)14-30-19(4)24(17(2)28-30)27-26(33)23-11-7-10-22(13-23)15-31-20(5)25(32(34)35)18(3)29-31/h6-13H,14-15H2,1-5H3,(H,27,33).
What are the key properties of N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 472.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 19346553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).