2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde

C10H6ClN3O3 — CID 54909354

IUPAC2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1-n1cc(Cl)cn1
InChIInChI=1S/C10H6ClN3O3/c11-8-4-12-13(5-8)10-2-1-9(14(16)17)3-7(10)6-15/h1-6H
InChIKeyZYKJATJLPKNPKD-UHFFFAOYSA-N
MW251.63 g/mol
LogP2.25
Rot. Bonds3

About 2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde

2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde (PubChem CID 54909354) has the molecular formula C10H6ClN3O3 and a molecular weight of 251.63 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde
PubChem CID54909354
Molecular FormulaC10H6ClN3O3
Molecular Weight251.63 g/mol
Exact Mass251.01
IUPAC Name2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1-n1cc(Cl)cn1
InChIInChI=1S/C10H6ClN3O3/c11-8-4-12-13(5-8)10-2-1-9(14(16)17)3-7(10)6-15/h1-6H
InChIKeyZYKJATJLPKNPKD-UHFFFAOYSA-N
XLogP2.25
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.63
LogP ≤ 52.25
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

4-chloro-1-(4-nitrophenyl)pyrazole
CID 23036556
2-chloro-5-nitropyridine-3-carbaldehyde
CID 88905670
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
(E)-3-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]prop-2-enoic acid
CID 114858757
1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 133053523
3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid
CID 115540936
2-(4-chloroanilino)-5-nitrobenzaldehyde
CID 12858732
2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzaldehyde
CID 43122053
1-(2-formyl-4-nitrophenyl)-N,N-dimethylpyrazole-3-carboxamide
CID 64782674
(E)-3-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]prop-2-enoic acid
CID 54909501
4-(4-chloropyrazol-1-yl)-1,3-thiazole-5-carbaldehyde
CID 165472017
4-fluoro-1-(2-methyl-5-nitrophenyl)pyrazole
CID 176677462

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde (CID 54909354) is 2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1-n1cc(Cl)cn1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde?
The InChIKey is ZYKJATJLPKNPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O3/c11-8-4-12-13(5-8)10-2-1-9(14(16)17)3-7(10)6-15/h1-6H.
What are the key properties of 2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde?
2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde has a molecular weight of 251.63 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-5-nitrobenzaldehyde is sourced from PubChem (CID 54909354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).