1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid

C11H13N5O4 — CID 66017843

IUPAC1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid
SMILESCC(C)c1nn(C)c(-n2cc(C(=O)O)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O4/c1-6(2)8-9(16(19)20)10(14(3)13-8)15-5-7(4-12-15)11(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyLJDKOSNSQMELSO-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.34
Rot. Bonds4

About 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid

1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid (PubChem CID 66017843) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid
PubChem CID66017843
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid
SMILESCC(C)c1nn(C)c(-n2cc(C(=O)O)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O4/c1-6(2)8-9(16(19)20)10(14(3)13-8)15-5-7(4-12-15)11(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyLJDKOSNSQMELSO-UHFFFAOYSA-N
XLogP1.34
TPSA116.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid (CID 66017843) is 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid is CC(C)c1nn(C)c(-n2cc(C(=O)O)cn2)c1[N+](=O)[O-].
What is the InChIKey of 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid?
The InChIKey is LJDKOSNSQMELSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4/c1-6(2)8-9(16(19)20)10(14(3)13-8)15-5-7(4-12-15)11(17)18/h4-6H,1-3H3,(H,17,18).
What are the key properties of 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid?
1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66017843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).