4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide

C13H15N5O3 — CID 844330

IUPAC4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
SMILESCc1nn(Cc2ccc(C(=O)NN)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-8-12(18(20)21)9(2)17(16-8)7-10-3-5-11(6-4-10)13(19)15-14/h3-6H,7,14H2,1-2H3,(H,15,19)
InChIKeyJWMSESWWXNCYIC-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.06
Rot. Bonds4

About 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide (PubChem CID 844330) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
PubChem CID844330
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
SMILESCc1nn(Cc2ccc(C(=O)NN)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-8-12(18(20)21)9(2)17(16-8)7-10-3-5-11(6-4-10)13(19)15-14/h3-6H,7,14H2,1-2H3,(H,15,19)
InChIKeyJWMSESWWXNCYIC-UHFFFAOYSA-N
XLogP1.06
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'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

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968
4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzohydrazide
CID 55214651
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 46520354
dimethyl 5-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]benzene-1,3-dicarboxylate
CID 46612213
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 27681722
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19337732

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide?
The IUPAC name of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide (CID 844330) is 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide?
The canonical SMILES for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide is Cc1nn(Cc2ccc(C(=O)NN)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide?
The InChIKey is JWMSESWWXNCYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-12(18(20)21)9(2)17(16-8)7-10-3-5-11(6-4-10)13(19)15-14/h3-6H,7,14H2,1-2H3,(H,15,19).
What are the key properties of 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide?
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide has a molecular weight of 289.30 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 844330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).