1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid

C8H11N3O4 — CID 2754500

IUPAC1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid
SMILESCCCc1nn(C)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-3-4-5-6(11(14)15)7(8(12)13)10(2)9-5/h3-4H2,1-2H3,(H,12,13)
InChIKeyGFORSNBMYCLGIE-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.98
Rot. Bonds4

About 1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid

1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid (PubChem CID 2754500) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid
PubChem CID2754500
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid
SMILESCCCc1nn(C)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O4/c1-3-4-5-6(11(14)15)7(8(12)13)10(2)9-5/h3-4H2,1-2H3,(H,12,13)
InChIKeyGFORSNBMYCLGIE-UHFFFAOYSA-N
XLogP0.98
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.98
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-propylpyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid (CID 2754500) is 1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid is CCCc1nn(C)c(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid?
The InChIKey is GFORSNBMYCLGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-3-4-5-6(11(14)15)7(8(12)13)10(2)9-5/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid?
1-methyl-4-nitro-3-propylpyrazole-5-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of 0.98, 4 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-propylpyrazole-5-carboxylic acid is sourced from PubChem (CID 2754500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).