4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide

C16H20N4O3 — CID 17412268

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H20N4O3/c1-4-9-17-16(21)14-7-5-13(6-8-14)10-19-12(3)15(20(22)23)11(2)18-19/h5-8H,4,9-10H2,1-3H3,(H,17,21)
InChIKeyRELOIXHIGIMIIC-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.60
Rot. Bonds6

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

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide (PubChem CID 17412268) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
PubChem CID17412268
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C16H20N4O3/c1-4-9-17-16(21)14-7-5-13(6-8-14)10-19-12(3)15(20(22)23)11(2)18-19/h5-8H,4,9-10H2,1-3H3,(H,17,21)
InChIKeyRELOIXHIGIMIIC-UHFFFAOYSA-N
XLogP2.60
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 27681722
methyl 7-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]heptanoate
CID 46451174
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 24619905
N-[[1-(dimethylamino)cycloheptyl]methyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 33262857
4-chloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 4862890
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 31165035

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide (CID 17412268) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide is CCCNC(=O)c1ccc(Cn2nc(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide?
The InChIKey is RELOIXHIGIMIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-4-9-17-16(21)14-7-5-13(6-8-14)10-19-12(3)15(20(22)23)11(2)18-19/h5-8H,4,9-10H2,1-3H3,(H,17,21).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide has a molecular weight of 316.36 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide is sourced from PubChem (CID 17412268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).