5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde

C12H10BrN3O3 — CID 87404717

IUPAC5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde
SMILESCCn1nc(-c2ccccc2[N+](=O)[O-])c(C=O)c1Br
InChIInChI=1S/C12H10BrN3O3/c1-2-15-12(13)9(7-17)11(14-15)8-5-3-4-6-10(8)16(18)19/h3-7H,2H2,1H3
InChIKeyWSEXVUVFAFSEIL-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.05
Rot. Bonds4

About 5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde

5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde (PubChem CID 87404717) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde
PubChem CID87404717
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde
SMILESCCn1nc(-c2ccccc2[N+](=O)[O-])c(C=O)c1Br
InChIInChI=1S/C12H10BrN3O3/c1-2-15-12(13)9(7-17)11(14-15)8-5-3-4-6-10(8)16(18)19/h3-7H,2H2,1H3
InChIKeyWSEXVUVFAFSEIL-UHFFFAOYSA-N
XLogP3.05
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde (CID 87404717) is 5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde is CCn1nc(-c2ccccc2[N+](=O)[O-])c(C=O)c1Br.
What is the InChIKey of 5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde?
The InChIKey is WSEXVUVFAFSEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-2-15-12(13)9(7-17)11(14-15)8-5-3-4-6-10(8)16(18)19/h3-7H,2H2,1H3.
What are the key properties of 5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde?
5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde has a molecular weight of 324.13 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethyl-3-(2-nitrophenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 87404717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).