2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide

C12H10F2N4O3 — CID 104699302

IUPAC2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide
SMILESCc1[nH]ncc1CNC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H10F2N4O3/c1-6-7(5-16-17-6)4-15-12(19)8-2-10(14)11(18(20)21)3-9(8)13/h2-3,5H,4H2,1H3,(H,15,19)(H,16,17)
InChIKeyDXKZRQSHOVDODH-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.83
Rot. Bonds4

About 2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide

2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide (PubChem CID 104699302) has the molecular formula C12H10F2N4O3 and a molecular weight of 296.23 g/mol. Its IUPAC name is 2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide
PubChem CID104699302
Molecular FormulaC12H10F2N4O3
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC Name2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide
SMILESCc1[nH]ncc1CNC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H10F2N4O3/c1-6-7(5-16-17-6)4-15-12(19)8-2-10(14)11(18(20)21)3-9(8)13/h2-3,5H,4H2,1H3,(H,15,19)(H,16,17)
InChIKeyDXKZRQSHOVDODH-UHFFFAOYSA-N
XLogP1.83
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.83
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-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 115931065
3,4,5-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 63186397
3-methoxy-4-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 91652580
2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 107200383
3,4-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736056
3-amino-2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 107120776
2,5-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736020
3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide
CID 115549530
3,5-difluoro-4-(methylamino)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 63185983
3-bromo-5-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 54896384
2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
CID 104581167
3-chloro-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 81421879

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide (CID 104699302) is 2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide is Cc1[nH]ncc1CNC(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide?
The InChIKey is DXKZRQSHOVDODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O3/c1-6-7(5-16-17-6)4-15-12(19)8-2-10(14)11(18(20)21)3-9(8)13/h2-3,5H,4H2,1H3,(H,15,19)(H,16,17).
What are the key properties of 2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide?
2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide has a molecular weight of 296.23 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 104699302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).