N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide

C16H19ClN4O4 — CID 41436730

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C16H19ClN4O4/c1-10-16(21(23)24)11(2)20(18-10)9-15(22)19(3)8-12-7-13(17)5-6-14(12)25-4/h5-7H,8-9H2,1-4H3
InChIKeyHFUHZMQGNKDAMW-UHFFFAOYSA-N
MW366.81 g/mol
LogP2.73
Rot. Bonds6

About N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide

N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide (PubChem CID 41436730) has the molecular formula C16H19ClN4O4 and a molecular weight of 366.81 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
PubChem CID41436730
Molecular FormulaC16H19ClN4O4
Molecular Weight366.81 g/mol
Exact Mass366.11
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C16H19ClN4O4/c1-10-16(21(23)24)11(2)20(18-10)9-15(22)19(3)8-12-7-13(17)5-6-14(12)25-4/h5-7H,8-9H2,1-4H3
InChIKeyHFUHZMQGNKDAMW-UHFFFAOYSA-N
XLogP2.73
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 52.73
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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 27944743
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79382443
N-[(5-bromothiophen-2-yl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
CID 27839344
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 26726400
(3-chlorophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26099907
3-(5-chloro-2-methoxyphenyl)-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083589
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylacetamide
CID 32761183
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112548180
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 17429042

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide (CID 41436730) is N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide is COc1ccc(Cl)cc1CN(C)C(=O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
The InChIKey is HFUHZMQGNKDAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4/c1-10-16(21(23)24)11(2)20(18-10)9-15(22)19(3)8-12-7-13(17)5-6-14(12)25-4/h5-7H,8-9H2,1-4H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide?
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide has a molecular weight of 366.81 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide is sourced from PubChem (CID 41436730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).