1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid

C8H8N4O4 — CID 107345584

IUPAC1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid
SMILESN#CCCCn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C8H8N4O4/c9-3-1-2-4-11-5-6(12(15)16)7(10-11)8(13)14/h5H,1-2,4H2,(H,13,14)
InChIKeyXKDSCTKGDSECOA-UHFFFAOYSA-N
MW224.18 g/mol
LogP0.79
Rot. Bonds5

About 1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid

1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345584) has the molecular formula C8H8N4O4 and a molecular weight of 224.18 g/mol. Its IUPAC name is 1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107345584
Molecular FormulaC8H8N4O4
Molecular Weight224.18 g/mol
Exact Mass224.05
IUPAC Name1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid
SMILESN#CCCCn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C8H8N4O4/c9-3-1-2-4-11-5-6(12(15)16)7(10-11)8(13)14/h5H,1-2,4H2,(H,13,14)
InChIKeyXKDSCTKGDSECOA-UHFFFAOYSA-N
XLogP0.79
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid
CID 107345508
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
4-amino-1-(4-cyanobutyl)pyrazole-3-carboxylic acid
CID 107344322
1-[2-(diethylamino)ethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345739
4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
CID 107345617
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345702
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid
CID 107345651
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345737
4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
CID 107345809

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid (CID 107345584) is 1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid is N#CCCCn1cc([N+](=O)[O-])c(C(=O)O)n1.
What is the InChIKey of 1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is XKDSCTKGDSECOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O4/c9-3-1-2-4-11-5-6(12(15)16)7(10-11)8(13)14/h5H,1-2,4H2,(H,13,14).
What are the key properties of 1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid?
1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 224.18 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).