3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide

C19H22N6O3 — CID 19294562

IUPAC3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide
SMILESCCn1nccc1CNC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C19H22N6O3/c1-4-23-17(8-9-21-23)11-20-19(26)16-7-5-6-15(10-16)12-24-14(3)18(25(27)28)13(2)22-24/h5-10H,4,11-12H2,1-3H3,(H,20,26)
InChIKeyQXGQGFHQVVATQZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.60
Rot. Bonds7

About 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide (PubChem CID 19294562) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide
PubChem CID19294562
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide
SMILESCCn1nccc1CNC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C19H22N6O3/c1-4-23-17(8-9-21-23)11-20-19(26)16-7-5-6-15(10-16)12-24-14(3)18(25(27)28)13(2)22-24/h5-10H,4,11-12H2,1-3H3,(H,20,26)
InChIKeyQXGQGFHQVVATQZ-UHFFFAOYSA-N
XLogP2.60
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.60
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

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-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340103
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]benzamide
CID 19288852
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]benzamide
CID 19462885
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-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409678
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19403915
N-[1-(4-tert-butylphenyl)ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 4748327
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292552
4-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19341836
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19336021

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide?
The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide (CID 19294562) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide is CCn1nccc1CNC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide?
The InChIKey is QXGQGFHQVVATQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-4-23-17(8-9-21-23)11-20-19(26)16-7-5-6-15(10-16)12-24-14(3)18(25(27)28)13(2)22-24/h5-10H,4,11-12H2,1-3H3,(H,20,26).
What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide?
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide has a molecular weight of 382.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide is sourced from PubChem (CID 19294562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).