N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide

C13H14N6O4 — CID 29435870

IUPACN'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide
SMILESCc1nn(CC(=O)NNC(=O)c2cccnc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N6O4/c1-8-12(19(22)23)9(2)18(17-8)7-11(20)15-16-13(21)10-4-3-5-14-6-10/h3-6H,7H2,1-2H3,(H,15,20)(H,16,21)
InChIKeyXAYYPBGDBJEVTI-UHFFFAOYSA-N
MW318.29 g/mol
LogP0.26
Rot. Bonds4

About N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide

N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide (PubChem CID 29435870) has the molecular formula C13H14N6O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide
PubChem CID29435870
Molecular FormulaC13H14N6O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC NameN'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide
SMILESCc1nn(CC(=O)NNC(=O)c2cccnc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N6O4/c1-8-12(19(22)23)9(2)18(17-8)7-11(20)15-16-13(21)10-4-3-5-14-6-10/h3-6H,7H2,1-2H3,(H,15,20)(H,16,21)
InChIKeyXAYYPBGDBJEVTI-UHFFFAOYSA-N
XLogP0.26
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085205
3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]benzamide
CID 78779126
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572614
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
2-(4-chlorophenyl)-N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]quinoline-4-carbohydrazide
CID 24540302
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-1H-pyrazol-5-yl)acetamide
CID 115629995
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974
4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 4826248
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
CID 2100313
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 134054935
N-[4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19515848
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572747

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide?
The IUPAC name of N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide (CID 29435870) is N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide.
What is the SMILES notation for N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide?
The canonical SMILES for N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide is Cc1nn(CC(=O)NNC(=O)c2cccnc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide?
The InChIKey is XAYYPBGDBJEVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O4/c1-8-12(19(22)23)9(2)18(17-8)7-11(20)15-16-13(21)10-4-3-5-14-6-10/h3-6H,7H2,1-2H3,(H,15,20)(H,16,21).
What are the key properties of N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide?
N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide has a molecular weight of 318.29 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]pyridine-3-carbohydrazide is sourced from PubChem (CID 29435870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).