3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide

C12H14N6O3 — CID 115549530

IUPAC3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide
SMILESCc1[nH]ncc1CNC(=O)c1cccc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O3/c1-7-8(6-15-17-7)5-14-12(19)9-3-2-4-10(16-13)11(9)18(20)21/h2-4,6,16H,5,13H2,1H3,(H,14,19)(H,15,17)
InChIKeyXZSVWNLODBXKTE-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.84
Rot. Bonds5

About 3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide

3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide (PubChem CID 115549530) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide
PubChem CID115549530
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide
SMILESCc1[nH]ncc1CNC(=O)c1cccc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O3/c1-7-8(6-15-17-7)5-14-12(19)9-3-2-4-10(16-13)11(9)18(20)21/h2-4,6,16H,5,13H2,1H3,(H,14,19)(H,15,17)
InChIKeyXZSVWNLODBXKTE-UHFFFAOYSA-N
XLogP0.84
TPSA138.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydrazinyl-2-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 115549529
2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 115931065
N-benzyl-3-hydrazinyl-2-nitrobenzamide
CID 115549377
3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
CID 115549498
3-hydrazinyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitrobenzamide
CID 115549495
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(propylamino)benzamide
CID 62177273
3-hydrazinyl-2-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 113333584
2,5-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 60736020
2,5-difluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitrobenzamide
CID 104699302
2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 107200383
N-(4-amino-4-oxobutyl)-3-hydrazinyl-2-nitrobenzamide
CID 115549371
3-hydrazinyl-2-nitro-N-(2-sulfamoylethyl)benzamide
CID 113333609

Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide (CID 115549530) is 3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide is Cc1[nH]ncc1CNC(=O)c1cccc(NN)c1[N+](=O)[O-].
What is the InChIKey of 3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide?
The InChIKey is XZSVWNLODBXKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-7-8(6-15-17-7)5-14-12(19)9-3-2-4-10(16-13)11(9)18(20)21/h2-4,6,16H,5,13H2,1H3,(H,14,19)(H,15,17).
What are the key properties of 3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide?
3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide has a molecular weight of 290.28 g/mol, XLogP of 0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 115549530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).