2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide

C12H11FN4O3 — CID 107261812

IUPAC2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])cc(C)c2F)n[nH]1
InChIInChI=1S/C12H11FN4O3/c1-6-3-8(17(19)20)5-9(11(6)13)12(18)14-10-4-7(2)15-16-10/h3-5H,1-2H3,(H2,14,15,16,18)
InChIKeyNYLONKCGXKYVHE-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.33
Rot. Bonds3

About 2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide

2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide (PubChem CID 107261812) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide
PubChem CID107261812
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])cc(C)c2F)n[nH]1
InChIInChI=1S/C12H11FN4O3/c1-6-3-8(17(19)20)5-9(11(6)13)12(18)14-10-4-7(2)15-16-10/h3-5H,1-2H3,(H2,14,15,16,18)
InChIKeyNYLONKCGXKYVHE-UHFFFAOYSA-N
XLogP2.33
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.33
H-Bond Donors ≤ 52
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

2-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 63818883
3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 47429652
2-fluoro-3-methyl-5-nitro-N-(1H-pyrazol-5-yl)benzamide
CID 107261878
2-fluoro-3-methyl-5-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 103297192
2-amino-5-fluoro-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 63819395
N-(5-bromo-1,3-thiazol-2-yl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297178
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
1-(2-fluoro-3-methyl-5-nitrophenyl)ethanone
CID 131091224
N-(3-chloro-2-pyridinyl)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297649
N-(2-amino-2-oxoethoxy)-2-fluoro-3-methyl-5-nitrobenzamide
CID 103297660
2-fluoro-N-(2-iodophenyl)-3-methyl-5-nitrobenzamide
CID 103297109
3-[(2-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528072

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide?
The IUPAC name of 2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide (CID 107261812) is 2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide is Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc(C)c2F)n[nH]1.
What is the InChIKey of 2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide?
The InChIKey is NYLONKCGXKYVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-6-3-8(17(19)20)5-9(11(6)13)12(18)14-10-4-7(2)15-16-10/h3-5H,1-2H3,(H2,14,15,16,18).
What are the key properties of 2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide?
2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide has a molecular weight of 278.24 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide is sourced from PubChem (CID 107261812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).