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

C17H22N4O4 — CID 19453940

IUPACN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
SMILESCCn1nc(C)c(CN(C)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C17H22N4O4/c1-6-20-12(3)14(11(2)18-20)10-19(4)17(22)13-7-8-16(25-5)15(9-13)21(23)24/h7-9H,6,10H2,1-5H3
InChIKeySSIWYAOSVZLOIS-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.71
Rot. Bonds6

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

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide (PubChem CID 19453940) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
PubChem CID19453940
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
SMILESCCn1nc(C)c(CN(C)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1C
InChIInChI=1S/C17H22N4O4/c1-6-20-12(3)14(11(2)18-20)10-19(4)17(22)13-7-8-16(25-5)15(9-13)21(23)24/h7-9H,6,10H2,1-5H3
InChIKeySSIWYAOSVZLOIS-UHFFFAOYSA-N
XLogP2.71
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-nitrobenzamide
CID 19454073
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]-3-[(2-methoxyphenoxy)methyl]-N-methylbenzamide
CID 19453949
4-ethyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 19454035
N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 18117063
4-methoxy-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 122157865
4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511043
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-3-phenoxybenzamide
CID 35285924
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19453921
N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 3347194
3-[(2,4-dimethylphenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 19454029

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide (CID 19453940) is N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide is CCn1nc(C)c(CN(C)C(=O)c2ccc(OC)c([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide?
The InChIKey is SSIWYAOSVZLOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-6-20-12(3)14(11(2)18-20)10-19(4)17(22)13-7-8-16(25-5)15(9-13)21(23)24/h7-9H,6,10H2,1-5H3.
What are the key properties of N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide?
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide has a molecular weight of 346.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 19453940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).