4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid

C7H9N3O4 — CID 16780612

IUPAC4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
SMILESCCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c1-2-3-4-6(10(13)14)5(7(11)12)9-8-4/h2-3H2,1H3,(H,8,9)(H,11,12)
InChIKeyWTLTYNIWFANVBQ-UHFFFAOYSA-N
MW199.17 g/mol
LogP0.97
Rot. Bonds4

About 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid

4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid (PubChem CID 16780612) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
PubChem CID16780612
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
SMILESCCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C7H9N3O4/c1-2-3-4-6(10(13)14)5(7(11)12)9-8-4/h2-3H2,1H3,(H,8,9)(H,11,12)
InChIKeyWTLTYNIWFANVBQ-UHFFFAOYSA-N
XLogP0.97
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid (CID 16780612) is 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid is CCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is WTLTYNIWFANVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-2-3-4-6(10(13)14)5(7(11)12)9-8-4/h2-3H2,1H3,(H,8,9)(H,11,12).
What are the key properties of 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid?
4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 199.17 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 16780612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).