N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide

C12H11FN4O3 — CID 60877333

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O3/c1-6-11(7(2)16-15-6)14-12(18)9-5-8(13)3-4-10(9)17(19)20/h3-5H,1-2H3,(H,14,18)(H,15,16)
InChIKeyXDFXVRSRPHCZLZ-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.33
Rot. Bonds3

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide (PubChem CID 60877333) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide
PubChem CID60877333
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O3/c1-6-11(7(2)16-15-6)14-12(18)9-5-8(13)3-4-10(9)17(19)20/h3-5H,1-2H3,(H,14,18)(H,15,16)
InChIKeyXDFXVRSRPHCZLZ-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-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorobenzamide
CID 43547708
4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide
CID 43546422
3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 62681392
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
CID 115930924
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
CID 43546666
5-fluoro-N-(2-methyl-3-pyridinyl)-2-nitrobenzamide
CID 79041873
5-fluoro-N-(5-methyl-3-pyridinyl)-2-nitrobenzamide
CID 103738999
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-fluorobenzamide
CID 894729
2,3-dichloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
CID 107187504
5-fluoro-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 51889946
5-fluoro-N-(3-methyl-4-pyridinyl)-2-nitrobenzamide
CID 63671875
5-fluoro-2-nitro-N-(1H-pyrazol-4-yl)benzamide
CID 60877332

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide (CID 60877333) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide is Cc1n[nH]c(C)c1NC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide?
The InChIKey is XDFXVRSRPHCZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-6-11(7(2)16-15-6)14-12(18)9-5-8(13)3-4-10(9)17(19)20/h3-5H,1-2H3,(H,14,18)(H,15,16).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-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 N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 60877333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).