2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide

C13H13FN4O3 — CID 103297391

IUPAC2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N(C)Cc2cn[nH]c2)c1F
InChIInChI=1S/C13H13FN4O3/c1-8-3-10(18(20)21)4-11(12(8)14)13(19)17(2)7-9-5-15-16-6-9/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyJGLCPBAGYKIEEF-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.04
Rot. Bonds4

About 2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide

2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide (PubChem CID 103297391) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
PubChem CID103297391
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
SMILESCc1cc([N+](=O)[O-])cc(C(=O)N(C)Cc2cn[nH]c2)c1F
InChIInChI=1S/C13H13FN4O3/c1-8-3-10(18(20)21)4-11(12(8)14)13(19)17(2)7-9-5-15-16-6-9/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyJGLCPBAGYKIEEF-UHFFFAOYSA-N
XLogP2.04
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-2-fluoro-N,3-dimethyl-5-nitrobenzamide
CID 103297115
2-fluoro-N,N,3-trimethyl-5-nitrobenzamide
CID 103297077
2-fluoro-N,3-dimethyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 103297123
3-[(2-fluoro-3-methyl-5-nitrobenzoyl)-methylamino]propanoic acid
CID 103296970
N-(2-ethoxyethyl)-2-fluoro-N,3-dimethyl-5-nitrobenzamide
CID 103297483
2,3-difluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)pyridine-4-carboxamide
CID 105381264
2-fluoro-4-hydroxy-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 107676711
3-hydroxy-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 82829979
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
N-(2-ethoxyethyl)-N-ethyl-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297375
2-fluoro-N-(2-hydroxyethyl)-3-methyl-5-nitro-N-prop-2-enylbenzamide
CID 103297585

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide?
The IUPAC name of 2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide (CID 103297391) is 2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide.
What is the SMILES notation for 2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide?
The canonical SMILES for 2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide is Cc1cc([N+](=O)[O-])cc(C(=O)N(C)Cc2cn[nH]c2)c1F.
What is the InChIKey of 2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide?
The InChIKey is JGLCPBAGYKIEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-8-3-10(18(20)21)4-11(12(8)14)13(19)17(2)7-9-5-15-16-6-9/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide?
2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide has a molecular weight of 292.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N,3-dimethyl-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide is sourced from PubChem (CID 103297391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).