3,5-dimethyl-4-nitropyrazole-1-carboxamide

C6H8N4O3 — CID 134262667

IUPAC3,5-dimethyl-4-nitropyrazole-1-carboxamide
SMILESCc1nn(C(N)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C6H8N4O3/c1-3-5(10(12)13)4(2)9(8-3)6(7)11/h1-2H3,(H2,7,11)
InChIKeyOBVJLEPFYOVXEZ-UHFFFAOYSA-N
MW184.16 g/mol
LogP0.33
Rot. Bonds1

About 3,5-dimethyl-4-nitropyrazole-1-carboxamide

3,5-dimethyl-4-nitropyrazole-1-carboxamide (PubChem CID 134262667) has the molecular formula C6H8N4O3 and a molecular weight of 184.16 g/mol. Its IUPAC name is 3,5-dimethyl-4-nitropyrazole-1-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-4-nitropyrazole-1-carboxamide
PubChem CID134262667
Molecular FormulaC6H8N4O3
Molecular Weight184.16 g/mol
Exact Mass184.06
IUPAC Name3,5-dimethyl-4-nitropyrazole-1-carboxamide
SMILESCc1nn(C(N)=O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C6H8N4O3/c1-3-5(10(12)13)4(2)9(8-3)6(7)11/h1-2H3,(H2,7,11)
InChIKeyOBVJLEPFYOVXEZ-UHFFFAOYSA-N
XLogP0.33
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 50.33
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

3,5-dimethyl-4-nitropyrazole-1-carboximidamide;nitric acid
CID 86749010
2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 4669970
5-(4,4-difluorocyclohexyl)-3-methyl-4-nitropyrazole-1-carboxamide
CID 175397290
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N'-hydroxyethanimidamide
CID 51852290
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 64581687
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate
CID 70473634
N'-hydroxy-1,3-dimethyl-4-nitropyrazole-5-carboximidamide
CID 154085797
1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 102534000
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-nitropyrazole-1-carboxamide?
The IUPAC name of 3,5-dimethyl-4-nitropyrazole-1-carboxamide (CID 134262667) is 3,5-dimethyl-4-nitropyrazole-1-carboxamide.
What is the SMILES notation for 3,5-dimethyl-4-nitropyrazole-1-carboxamide?
The canonical SMILES for 3,5-dimethyl-4-nitropyrazole-1-carboxamide is Cc1nn(C(N)=O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-4-nitropyrazole-1-carboxamide?
The InChIKey is OBVJLEPFYOVXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O3/c1-3-5(10(12)13)4(2)9(8-3)6(7)11/h1-2H3,(H2,7,11).
What are the key properties of 3,5-dimethyl-4-nitropyrazole-1-carboxamide?
3,5-dimethyl-4-nitropyrazole-1-carboxamide has a molecular weight of 184.16 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-nitropyrazole-1-carboxamide is sourced from PubChem (CID 134262667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).