1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde

C12H11N3O4 — CID 84617567

IUPAC1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCOc1ccc([N+](=O)[O-])cc1-n1cc(C=O)c(C)n1
InChIInChI=1S/C12H11N3O4/c1-8-9(7-16)6-14(13-8)11-5-10(15(17)18)3-4-12(11)19-2/h3-7H,1-2H3
InChIKeyXGTPBPWUSIQXHB-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.91
Rot. Bonds4

About 1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde

1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde (PubChem CID 84617567) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde
PubChem CID84617567
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde
SMILESCOc1ccc([N+](=O)[O-])cc1-n1cc(C=O)c(C)n1
InChIInChI=1S/C12H11N3O4/c1-8-9(7-16)6-14(13-8)11-5-10(15(17)18)3-4-12(11)19-2/h3-7H,1-2H3
InChIKeyXGTPBPWUSIQXHB-UHFFFAOYSA-N
XLogP1.91
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.91
H-Bond Donors ≤ 50
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

1-(4-chloro-2,5-dimethoxyphenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617560
2-methoxy-4-nitrobenzaldehyde
CID 2759599
[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760269
(E)-3-(2-methoxy-5-nitrophenyl)prop-2-enal
CID 5381132
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
3-(2-methoxy-4-nitrophenyl)prop-2-enal
CID 169459664
[3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine
CID 84615052
2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one
CID 56602417
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8534779
[1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol
CID 82197517
1-[(2-methoxy-5-nitrophenyl)methyl]imidazole-2-carbaldehyde
CID 55048656

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde (CID 84617567) is 1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde is COc1ccc([N+](=O)[O-])cc1-n1cc(C=O)c(C)n1.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde?
The InChIKey is XGTPBPWUSIQXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-8-9(7-16)6-14(13-8)11-5-10(15(17)18)3-4-12(11)19-2/h3-7H,1-2H3.
What are the key properties of 1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde?
1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde has a molecular weight of 261.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 84617567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).