1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid

C14H15N3O4 — CID 10017035

IUPAC1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)c1nn(Cc2ccccc2)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-9(2)11-12(17(20)21)13(14(18)19)16(15-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyQDIIHJUXQLOTNU-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.66
Rot. Bonds5

About 1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid

1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 10017035) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID10017035
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid
SMILESCC(C)c1nn(Cc2ccccc2)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-9(2)11-12(17(20)21)13(14(18)19)16(15-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyQDIIHJUXQLOTNU-UHFFFAOYSA-N
XLogP2.66
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.66
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-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid (CID 10017035) is 1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid is CC(C)c1nn(Cc2ccccc2)c(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is QDIIHJUXQLOTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9(2)11-12(17(20)21)13(14(18)19)16(15-11)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid?
1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 10017035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).