1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde

C11H8FN3O3 — CID 112649215

IUPAC1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(Cc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C11H8FN3O3/c12-10-1-8(2-11(3-10)15(17)18)5-14-6-9(7-16)4-13-14/h1-4,6-7H,5H2
InChIKeyMTVYYTNTYHBPQV-UHFFFAOYSA-N
MW249.20 g/mol
LogP1.79
Rot. Bonds4

About 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde

1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde (PubChem CID 112649215) has the molecular formula C11H8FN3O3 and a molecular weight of 249.20 g/mol. Its IUPAC name is 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde
PubChem CID112649215
Molecular FormulaC11H8FN3O3
Molecular Weight249.20 g/mol
Exact Mass249.05
IUPAC Name1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(Cc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C11H8FN3O3/c12-10-1-8(2-11(3-10)15(17)18)5-14-6-9(7-16)4-13-14/h1-4,6-7H,5H2
InChIKeyMTVYYTNTYHBPQV-UHFFFAOYSA-N
XLogP1.79
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 51.79
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

1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
CID 112647609
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 112649227
4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981184
4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981183
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 115981335
1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419889
3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107461029
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 115981037
1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole
CID 75357814
3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzaldehyde
CID 107689434
3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde
CID 115981442

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde (CID 112649215) is 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde is O=Cc1cnn(Cc2cc(F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde?
The InChIKey is MTVYYTNTYHBPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O3/c12-10-1-8(2-11(3-10)15(17)18)5-14-6-9(7-16)4-13-14/h1-4,6-7H,5H2.
What are the key properties of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde?
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde has a molecular weight of 249.20 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 112649215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).