2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde

C11H9N3O4 — CID 59599812

IUPAC2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde
SMILESCn1cc(-c2cc(C=O)c(O)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C11H9N3O4/c1-13-5-9(4-12-13)7-2-8(6-15)11(16)10(3-7)14(17)18/h2-6,16H,1H3
InChIKeyYCAWICYVQZBSDC-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.51
Rot. Bonds3

About 2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde

2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde (PubChem CID 59599812) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde
PubChem CID59599812
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde
SMILESCn1cc(-c2cc(C=O)c(O)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C11H9N3O4/c1-13-5-9(4-12-13)7-2-8(6-15)11(16)10(3-7)14(17)18/h2-6,16H,1H3
InChIKeyYCAWICYVQZBSDC-UHFFFAOYSA-N
XLogP1.51
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,5-dinitrophenyl)-1-methylpyrazole
CID 121277839
5-[4-(dimethylamino)phenyl]-2-hydroxy-3-nitrobenzaldehyde
CID 162352486
[3-(1-methylpyrazol-4-yl)-5-nitrophenyl]methanol
CID 59325579
5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde
CID 162352490
4-(3-formyl-4-hydroxy-5-nitrophenyl)-N,N-dimethylbenzamide
CID 59599864
2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
CID 162426653
2-methoxy-5-(1-methylpyrazol-4-yl)pyridine-3-carbaldehyde
CID 146640622
2-hydroxy-5-[3-(morpholine-4-carbonyl)phenyl]-3-nitrobenzaldehyde
CID 59599931
3-methyl-7-nitrocyclopenta[d]pyridazine
CID 71370752
2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
CID 175215295
tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
CID 90436708
N,N-dimethyl-3-(1-methylpyrazol-4-yl)-5-nitrobenzenesulfonamide
CID 172630021

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde?
The IUPAC name of 2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde (CID 59599812) is 2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde.
What is the SMILES notation for 2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde?
The canonical SMILES for 2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde is Cn1cc(-c2cc(C=O)c(O)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of 2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde?
The InChIKey is YCAWICYVQZBSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-13-5-9(4-12-13)7-2-8(6-15)11(16)10(3-7)14(17)18/h2-6,16H,1H3.
What are the key properties of 2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde?
2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde has a molecular weight of 247.21 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(1-methylpyrazol-4-yl)-3-nitrobenzaldehyde is sourced from PubChem (CID 59599812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).