1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide

C8H12N4O3 — CID 45097304

IUPAC1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1nn(C)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-4(2)5-6(12(14)15)7(8(9)13)11(3)10-5/h4H,1-3H3,(H2,9,13)
InChIKeyRYIJOZXADOHAGO-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.55
Rot. Bonds3

About 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide

1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 45097304) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID45097304
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1nn(C)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-4(2)5-6(12(14)15)7(8(9)13)11(3)10-5/h4H,1-3H3,(H2,9,13)
InChIKeyRYIJOZXADOHAGO-UHFFFAOYSA-N
XLogP0.55
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.55
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-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide (CID 45097304) is 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide is CC(C)c1nn(C)c(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is RYIJOZXADOHAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-4(2)5-6(12(14)15)7(8(9)13)11(3)10-5/h4H,1-3H3,(H2,9,13).
What are the key properties of 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide?
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 212.21 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 45097304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).