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

C6H8N4O3 — CID 1229764

IUPAC1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H8N4O3/c1-3-4(10(12)13)5(6(7)11)9(2)8-3/h1-2H3,(H2,7,11)
InChIKeyJZIBSZJXVQEBEU-UHFFFAOYSA-N
MW184.16 g/mol
LogP-0.26
Rot. Bonds2

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

1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 1229764) has the molecular formula C6H8N4O3 and a molecular weight of 184.16 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID1229764
Molecular FormulaC6H8N4O3
Molecular Weight184.16 g/mol
Exact Mass184.06
IUPAC Name1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H8N4O3/c1-3-4(10(12)13)5(6(7)11)9(2)8-3/h1-2H3,(H2,7,11)
InChIKeyJZIBSZJXVQEBEU-UHFFFAOYSA-N
XLogP-0.26
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 5-0.26
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 1229764) is 1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1nn(C)c(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is JZIBSZJXVQEBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O3/c1-3-4(10(12)13)5(6(7)11)9(2)8-3/h1-2H3,(H2,7,11).
What are the key properties of 1,3-dimethyl-4-nitropyrazole-5-carboxamide?
1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 184.16 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 1229764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).