2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide

C17H21FN4O3 — CID 134044506

IUPAC2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H21FN4O3/c1-10(2)9-21-12(4)14(11(3)20-21)8-17(23)19-16-7-13(22(24)25)5-6-15(16)18/h5-7,10H,8-9H2,1-4H3,(H,19,23)
InChIKeyRVGMLDXXDDTLIU-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.38
Rot. Bonds6

About 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide

2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide (PubChem CID 134044506) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide
PubChem CID134044506
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H21FN4O3/c1-10(2)9-21-12(4)14(11(3)20-21)8-17(23)19-16-7-13(22(24)25)5-6-15(16)18/h5-7,10H,8-9H2,1-4H3,(H,19,23)
InChIKeyRVGMLDXXDDTLIU-UHFFFAOYSA-N
XLogP3.38
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
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

2-[2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]phenyl]acetic acid
CID 119218316
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 36838601
N-(2,4-dimethoxyphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 17415208
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439959
N-(4-chlorophenyl)-2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]benzamide
CID 55466110
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-fluoro-5-(tetrazol-1-yl)phenyl]propanamide
CID 55811715
N-(3-acetylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 9078844
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
5-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-methylbenzoic acid
CID 119255166
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 55481155
(2S)-N-(2-fluoro-5-nitrophenyl)-2-methylbutanamide
CID 7270057

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide?
The IUPAC name of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide (CID 134044506) is 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide is Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide?
The InChIKey is RVGMLDXXDDTLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-10(2)9-21-12(4)14(11(3)20-21)8-17(23)19-16-7-13(22(24)25)5-6-15(16)18/h5-7,10H,8-9H2,1-4H3,(H,19,23).
What are the key properties of 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide?
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide has a molecular weight of 348.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-fluoro-5-nitrophenyl)acetamide is sourced from PubChem (CID 134044506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).