N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide

C12H10F2N4O3 — CID 104705201

IUPACN-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide
SMILESCc1nn(C)cc1NC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H10F2N4O3/c1-6-10(5-17(2)16-6)15-12(19)7-3-9(14)11(18(20)21)4-8(7)13/h3-5H,1-2H3,(H,15,19)
InChIKeyOSSNRGDISBIWAD-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.17
Rot. Bonds3

About N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide

N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide (PubChem CID 104705201) has the molecular formula C12H10F2N4O3 and a molecular weight of 296.23 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide
PubChem CID104705201
Molecular FormulaC12H10F2N4O3
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC NameN-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide
SMILESCc1nn(C)cc1NC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H10F2N4O3/c1-6-10(5-17(2)16-6)15-12(19)7-3-9(14)11(18(20)21)4-8(7)13/h3-5H,1-2H3,(H,15,19)
InChIKeyOSSNRGDISBIWAD-UHFFFAOYSA-N
XLogP2.17
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.17
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

N-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzamide
CID 39854004
2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide
CID 103733966
N-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide
CID 104705397
2,5-difluoro-4-nitro-N-pyridin-4-ylbenzamide
CID 115736086
2,5-difluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
CID 104705209
2,5-difluoro-N-(6-methyl-3-pyridinyl)-4-nitrobenzamide
CID 104699464
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,3-dimethylpyrazol-4-amine
CID 102806102
2,5-difluoro-N-(4-fluorophenyl)-4-nitrobenzamide
CID 115736092
N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide
CID 107462590
2,5-difluoro-N-(4-hydroxyphenyl)-4-nitrobenzamide
CID 115751900
2,5-difluoro-N-(4-methylpiperazin-1-yl)-4-nitrobenzamide
CID 104699486
2,5-difluoro-4-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 115736037

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide?
The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide (CID 104705201) is N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide.
What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide?
The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide is Cc1nn(C)cc1NC(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide?
The InChIKey is OSSNRGDISBIWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O3/c1-6-10(5-17(2)16-6)15-12(19)7-3-9(14)11(18(20)21)4-8(7)13/h3-5H,1-2H3,(H,15,19).
What are the key properties of N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide?
N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide has a molecular weight of 296.23 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide is sourced from PubChem (CID 104705201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).