N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide

C19H17FN4O4 — CID 4854584

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17FN4O4/c1-12-19(13(2)23(22-12)15-6-4-3-5-7-15)21-18(25)11-28-17-10-14(20)8-9-16(17)24(26)27/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyXIBZKMWBAMPCHZ-UHFFFAOYSA-N
MW384.37 g/mol
LogP3.55
Rot. Bonds6

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide (PubChem CID 4854584) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
PubChem CID4854584
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H17FN4O4/c1-12-19(13(2)23(22-12)15-6-4-3-5-7-15)21-18(25)11-28-17-10-14(20)8-9-16(17)24(26)27/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyXIBZKMWBAMPCHZ-UHFFFAOYSA-N
XLogP3.55
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 53.55
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

1-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(2-nitrophenoxy)ethanone
CID 748115
1-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(4-nitrophenoxy)ethanone
CID 675601
2-(2-chloro-4-fluorophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 2537230
ethyl (3,5-dimethyl-4-{[(4-nitrophenoxy)acetyl]amino}-1H-pyrazol-1-yl)acetate
CID 1506995
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitrophenoxy)acetamide
CID 9463533
1-{3,5-dimethyl-4-[(4-nitrophenyl)sulfanyl]-1H-pyrazol-1-yl}-2-(2-nitrophenoxy)ethan-1-one
CID 2136462
ethyl (3,5-dimethyl-4-{[(2-nitrophenoxy)acetyl]amino}-1H-pyrazol-1-yl)acetate
CID 1507427
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenoxybutanoate
CID 42898660
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-nitrophenoxy)acetamide
CID 2714713
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
CID 7186232
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methoxyphenoxy)butanoate
CID 24979146
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenoxypropanoate
CID 7841524

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide (CID 4854584) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
The InChIKey is XIBZKMWBAMPCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4/c1-12-19(13(2)23(22-12)15-6-4-3-5-7-15)21-18(25)11-28-17-10-14(20)8-9-16(17)24(26)27/h3-10H,11H2,1-2H3,(H,21,25).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide has a molecular weight of 384.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide is sourced from PubChem (CID 4854584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).