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

C14H19N5O6 — CID 159973086

IUPAC4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid
SMILESCCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-].CCCc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C7H9N3O4.C7H10N2O2/c1-2-3-4-6(10(13)14)5(7(11)12)9-8-4;1-2-3-5-4-6(7(10)11)9-8-5/h2-3H2,1H3,(H,8,9)(H,11,12);4H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyOEUPCLWNGKPROZ-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.03
Rot. Bonds7

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

4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid (PubChem CID 159973086) has the molecular formula C14H19N5O6 and a molecular weight of 353.34 g/mol. Its IUPAC name is 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid
PubChem CID159973086
Molecular FormulaC14H19N5O6
Molecular Weight353.34 g/mol
Exact Mass353.13
IUPAC Name4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid
SMILESCCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-].CCCc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C7H9N3O4.C7H10N2O2/c1-2-3-4-6(10(13)14)5(7(11)12)9-8-4;1-2-3-5-4-6(7(10)11)9-8-5/h2-3H2,1H3,(H,8,9)(H,11,12);4H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyOEUPCLWNGKPROZ-UHFFFAOYSA-N
XLogP2.03
TPSA175.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

5-ethyl-4-nitro-1H-pyrazole-3-carboxylic Acid
CID 11401182
4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
CID 16780612
5-Isobutyl-4-nitro-1H-pyrazole-3-carboxylic Acid
CID 10965851
5-cyclopentyl-4-nitro-1H-pyrazol-3-carboxylic acid
CID 22277469
5-butyl-4-nitro-1H-pyrazol-3-carboxylic acid
CID 22277496
1,2-bis(5-carboxy-1H-pyrazol-3-yl)ethane
CID 45071963
5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
CID 69433699
5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol
CID 142238498
5-tert-butyl-4-nitro-1H-pyrazole-3-carboxamide;5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 157496137
5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid
CID 158527865
4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid
CID 158984165
5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-tert-butyl-1H-pyrazole-3-carboxylic acid
CID 159004136

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid (CID 159973086) is 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid is CCCc1[nH]nc(C(=O)O)c1[N+](=O)[O-].CCCc1cc(C(=O)O)n[nH]1.
What is the InChIKey of 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is OEUPCLWNGKPROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4.C7H10N2O2/c1-2-3-4-6(10(13)14)5(7(11)12)9-8-4;1-2-3-5-4-6(7(10)11)9-8-5/h2-3H2,1H3,(H,8,9)(H,11,12);4H,2-3H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid?
4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 353.34 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid;5-propyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 159973086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).