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

C9H10N4O4 — CID 107345508

IUPAC1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid
SMILESN#CCCCCn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C9H10N4O4/c10-4-2-1-3-5-12-6-7(13(16)17)8(11-12)9(14)15/h6H,1-3,5H2,(H,14,15)
InChIKeyLZAITXOITQQIAD-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.18
Rot. Bonds6

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

1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107345508) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107345508
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid
SMILESN#CCCCCn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C9H10N4O4/c10-4-2-1-3-5-12-6-7(13(16)17)8(11-12)9(14)15/h6H,1-3,5H2,(H,14,15)
InChIKeyLZAITXOITQQIAD-UHFFFAOYSA-N
XLogP1.18
TPSA122.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.18
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-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid
CID 107345584
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
1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345702
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
CID 107345719
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-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid (CID 107345508) is 1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid is N#CCCCCn1cc([N+](=O)[O-])c(C(=O)O)n1.
What is the InChIKey of 1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is LZAITXOITQQIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c10-4-2-1-3-5-12-6-7(13(16)17)8(11-12)9(14)15/h6H,1-3,5H2,(H,14,15).
What are the key properties of 1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid?
1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 238.20 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107345508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).