N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide

C16H20N4O3 — CID 19454073

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide
SMILESCCn1nc(C)c(CN(C)C(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C16H20N4O3/c1-5-19-12(3)15(11(2)17-19)10-18(4)16(21)13-6-8-14(9-7-13)20(22)23/h6-9H,5,10H2,1-4H3
InChIKeyYOSIPICRGHTWCJ-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.70
Rot. Bonds5

About N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide (PubChem CID 19454073) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide
PubChem CID19454073
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide
SMILESCCn1nc(C)c(CN(C)C(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C16H20N4O3/c1-5-19-12(3)15(11(2)17-19)10-18(4)16(21)13-6-8-14(9-7-13)20(22)23/h6-9H,5,10H2,1-4H3
InChIKeyYOSIPICRGHTWCJ-UHFFFAOYSA-N
XLogP2.70
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
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-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 19454035
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 19453940
1-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitropyrazole-5-carboxamide
CID 19575550
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19464710
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethylpyrazole-3-carboxamide
CID 19575675
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278862
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,6-dimethoxy-N-methylbenzamide
CID 19454037
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N,2,5-trimethylbenzamide
CID 19454034
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19453921
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-phenoxybenzamide
CID 35285924
(E)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-(5-nitrofuran-2-yl)prop-2-enamide
CID 19456541
N-methyl-N-[(2-methylphenyl)methyl]-4-nitrobenzamide
CID 27827757

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide (CID 19454073) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide is CCn1nc(C)c(CN(C)C(=O)c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide?
The InChIKey is YOSIPICRGHTWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-5-19-12(3)15(11(2)17-19)10-18(4)16(21)13-6-8-14(9-7-13)20(22)23/h6-9H,5,10H2,1-4H3.
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide has a molecular weight of 316.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 19454073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).