1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid

C12H15N3O4 — CID 114227988

IUPAC1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C2/C=C\CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c16-12(17)11-10(15(18)19)8-14(13-11)9-6-4-2-1-3-5-7-9/h4,6,8-9H,1-3,5,7H2,(H,16,17)/b6-4-
InChIKeyWBFQOSMXBOLBFY-XQRVVYSFSA-N
MW265.27 g/mol
LogP2.55
Rot. Bonds3

About 1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid

1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid (PubChem CID 114227988) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid
PubChem CID114227988
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C2/C=C\CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O4/c16-12(17)11-10(15(18)19)8-14(13-11)9-6-4-2-1-3-5-7-9/h4,6,8-9H,1-3,5,7H2,(H,16,17)/b6-4-
InChIKeyWBFQOSMXBOLBFY-XQRVVYSFSA-N
XLogP2.55
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid
CID 90424390
1-(cyclohexylmethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345737
1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid
CID 107345786
1-cyclodeca-2,5-dien-1-yl-3-nitropyrazole-4-carbonitrile
CID 54100700
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662
4-nitro-1-(2-oxo-2-piperidin-1-ylethyl)pyrazole-3-carboxylic acid
CID 107345809
4-nitro-1-[(2R)-oxan-2-yl]-N-[1-[(2S)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide
CID 99908932
4-nitro-1-[(2S)-oxan-2-yl]-N-[1-[(2R)-oxan-2-yl]piperidin-4-yl]pyrazole-3-carboxamide
CID 99908933
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
1-(1-methyl-4-nitropyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 120684305
(1-methyl-4-nitropyrazol-3-yl)-(2-methylpiperidin-1-yl)methanone
CID 17026783

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid (CID 114227988) is 1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid is O=C(O)c1nn(C2/C=C\CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid?
The InChIKey is WBFQOSMXBOLBFY-XQRVVYSFSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-12(17)11-10(15(18)19)8-14(13-11)9-6-4-2-1-3-5-7-9/h4,6,8-9H,1-3,5,7H2,(H,16,17)/b6-4-.
What are the key properties of 1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid?
1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-cyclooct-2-en-1-yl]-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 114227988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).