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

C22H24N8O3 — CID 19340103

IUPAC3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
SMILESCCn1cc(Cn2cc(NC(=O)c3cccc(Cn4nc(C)c([N+](=O)[O-])c4C)c3)cn2)cn1
InChIInChI=1S/C22H24N8O3/c1-4-27-11-18(9-23-27)12-28-14-20(10-24-28)25-22(31)19-7-5-6-17(8-19)13-29-16(3)21(30(32)33)15(2)26-29/h5-11,14H,4,12-13H2,1-3H3,(H,25,31)
InChIKeyLOOLZZOKFMOXJK-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.17
Rot. Bonds8

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

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19340103) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
PubChem CID19340103
Molecular FormulaC22H24N8O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
SMILESCCn1cc(Cn2cc(NC(=O)c3cccc(Cn4nc(C)c([N+](=O)[O-])c4C)c3)cn2)cn1
InChIInChI=1S/C22H24N8O3/c1-4-27-11-18(9-23-27)12-28-14-20(10-24-28)25-22(31)19-7-5-6-17(8-19)13-29-16(3)21(30(32)33)15(2)26-29/h5-11,14H,4,12-13H2,1-3H3,(H,25,31)
InChIKeyLOOLZZOKFMOXJK-UHFFFAOYSA-N
XLogP3.17
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[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
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19336021
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19265051
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336255
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19346553
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide
CID 19462885
N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19395788
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide
CID 19294562
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409678
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]benzamide
CID 19340555
4-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19341836

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide (CID 19340103) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide is CCn1cc(Cn2cc(NC(=O)c3cccc(Cn4nc(C)c([N+](=O)[O-])c4C)c3)cn2)cn1.
What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is LOOLZZOKFMOXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-4-27-11-18(9-23-27)12-28-14-20(10-24-28)25-22(31)19-7-5-6-17(8-19)13-29-16(3)21(30(32)33)15(2)26-29/h5-11,14H,4,12-13H2,1-3H3,(H,25,31).
What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide?
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 448.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19340103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).