1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde

C12H11N3O3 — CID 84761305

IUPAC1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde
SMILESCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1C=O
InChIInChI=1S/C12H11N3O3/c1-2-14-11(8-16)7-12(13-14)9-3-5-10(6-4-9)15(17)18/h3-8H,2H2,1H3
InChIKeyBMKAAPLFJMSGTO-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.29
Rot. Bonds4

About 1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde

1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde (PubChem CID 84761305) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde
PubChem CID84761305
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde
SMILESCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1C=O
InChIInChI=1S/C12H11N3O3/c1-2-14-11(8-16)7-12(13-14)9-3-5-10(6-4-9)15(17)18/h3-8H,2H2,1H3
InChIKeyBMKAAPLFJMSGTO-UHFFFAOYSA-N
XLogP2.29
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

5-chloro-1-ethyl-3-(4-nitrophenyl)pyrazole
CID 12061634
2-ethyl-6-(4-nitrophenyl)-3-oxopyridazine-4-carbohydrazide
CID 82445305
4-amino-6-(4-nitrophenyl)-2-propylpyridazin-3-one
CID 82467572
2-[6-(4-nitrophenyl)-3-oxo-2-propylpyridazin-4-yl]acetonitrile
CID 82446948
4-acetyl-6-(4-nitrophenyl)-2-propylpyridazin-3-one
CID 82446951
2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]acetonitrile
CID 7665444
[1-ethyl-3-(3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761582
8-methyl-2-(4-nitrophenyl)imidazo[1,2-a]pyridine-6-carbaldehyde
CID 83966608
ethyl 2-(2-amino-2-oxoethyl)-6-(4-nitrophenyl)-3-oxopyridazine-4-carboxylate
CID 100785584
ethyl 4-(4-nitrophenyl)triazole-2-carboxylate
CID 134912389
6-(4-nitrophenyl)-2,3-dihydropyrazolo[5,1-b][1,3]oxazole
CID 118618299
methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate
CID 7665293

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde?
The IUPAC name of 1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde (CID 84761305) is 1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde.
What is the SMILES notation for 1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde?
The canonical SMILES for 1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde is CCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1C=O.
What is the InChIKey of 1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde?
The InChIKey is BMKAAPLFJMSGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-2-14-11(8-16)7-12(13-14)9-3-5-10(6-4-9)15(17)18/h3-8H,2H2,1H3.
What are the key properties of 1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde?
1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde has a molecular weight of 245.24 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-nitrophenyl)pyrazole-5-carbaldehyde is sourced from PubChem (CID 84761305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).