4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde

C13H13N3O4 — CID 62126534

IUPAC4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde
SMILESCCn1cc(COc2ccc(C=O)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H13N3O4/c1-2-15-7-11(6-14-15)9-20-13-4-3-10(8-17)5-12(13)16(18)19/h3-8H,2,9H2,1H3
InChIKeyFUNGNGWCHGKNHN-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.20
Rot. Bonds6

About 4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde

4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde (PubChem CID 62126534) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde
PubChem CID62126534
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde
SMILESCCn1cc(COc2ccc(C=O)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H13N3O4/c1-2-15-7-11(6-14-15)9-20-13-4-3-10(8-17)5-12(13)16(18)19/h3-8H,2,9H2,1H3
InChIKeyFUNGNGWCHGKNHN-UHFFFAOYSA-N
XLogP2.20
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.20
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

4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxybenzaldehyde
CID 55040995
3-bromo-4-[(1-ethylpyrazol-4-yl)methoxy]benzaldehyde
CID 55147721
4-[(3,5-dimethylphenyl)methoxy]-3-nitrobenzaldehyde
CID 60644504
3-nitro-4-propoxybenzaldehyde
CID 28690176
3-[[1-(iodomethyl)pyrazol-4-yl]methoxy]-4-methoxybenzaldehyde
CID 166691759
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248
4-[(1-methylimidazol-2-yl)methoxy]-3-nitrobenzaldehyde
CID 43326878
4-[(4-formyl-2-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 63881950
4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-nitrobenzaldehyde
CID 8951271
4-(3-ethylsulfonylpropoxy)-3-nitrobenzaldehyde
CID 65092862
4-(2,2-diethoxyethoxy)-3-nitrobenzaldehyde
CID 114459531
4-methoxy-3-nitrobenzaldehyde
CID 700608

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde (CID 62126534) is 4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde is CCn1cc(COc2ccc(C=O)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde?
The InChIKey is FUNGNGWCHGKNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-15-7-11(6-14-15)9-20-13-4-3-10(8-17)5-12(13)16(18)19/h3-8H,2,9H2,1H3.
What are the key properties of 4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde?
4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde has a molecular weight of 275.26 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-4-yl)methoxy]-3-nitrobenzaldehyde is sourced from PubChem (CID 62126534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).