2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide

C16H19FN4O4 — CID 17429042

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1F
InChIInChI=1S/C16H19FN4O4/c1-9(12-5-6-14(25-4)13(17)7-12)18-15(22)8-20-11(3)16(21(23)24)10(2)19-20/h5-7,9H,8H2,1-4H3,(H,18,22)
InChIKeyJBPIMKOETSQHNW-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.43
Rot. Bonds6

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide (PubChem CID 17429042) has the molecular formula C16H19FN4O4 and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
PubChem CID17429042
Molecular FormulaC16H19FN4O4
Molecular Weight350.35 g/mol
Exact Mass350.14
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1F
InChIInChI=1S/C16H19FN4O4/c1-9(12-5-6-14(25-4)13(17)7-12)18-15(22)8-20-11(3)16(21(23)24)10(2)19-20/h5-7,9H,8H2,1-4H3,(H,18,22)
InChIKeyJBPIMKOETSQHNW-UHFFFAOYSA-N
XLogP2.43
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
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-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 41041009
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8953126
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 134054935
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 19580192
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 122569948
2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 56871484
(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 61152462
2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 43469345
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 46828553
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(3-methylphenoxy)acetamide
CID 18200818

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide (CID 17429042) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide is COc1ccc(C(C)NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1F.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide?
The InChIKey is JBPIMKOETSQHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O4/c1-9(12-5-6-14(25-4)13(17)7-12)18-15(22)8-20-11(3)16(21(23)24)10(2)19-20/h5-7,9H,8H2,1-4H3,(H,18,22).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide has a molecular weight of 350.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 17429042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).