3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde

C13H12FN3O3 — CID 104508678

IUPAC3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(-c2ccc(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12FN3O3/c1-8(2)16-6-9(7-18)13(15-16)11-4-3-10(14)5-12(11)17(19)20/h3-8H,1-2H3
InChIKeyAJTLOFPNCMFAFA-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.99
Rot. Bonds4

About 3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde

3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 104508678) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is 3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID104508678
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Name3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(-c2ccc(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H12FN3O3/c1-8(2)16-6-9(7-18)13(15-16)11-4-3-10(14)5-12(11)17(19)20/h3-8H,1-2H3
InChIKeyAJTLOFPNCMFAFA-UHFFFAOYSA-N
XLogP2.99
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.99
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

3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde
CID 79827267
3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
CID 81471249
1-(1-cyclopropylethyl)-3-(2-nitrophenyl)pyrazole-4-carbaldehyde
CID 61271695
1-butan-2-yl-3-(2-methyl-3-nitrophenyl)pyrazole-4-carbaldehyde
CID 80556533
3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
CID 61266660
N-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 115606693
1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde
CID 61266268
4-(2-chloro-4-fluorophenyl)-2-nitrobenzaldehyde
CID 176730065
3-(2,5-difluorophenyl)-1-ethylpyrazole-4-carbaldehyde
CID 61264153
4-fluoro-1-(4-methylphenyl)-2-nitrobenzene
CID 67753587
4-fluoro-1-(3-fluorophenyl)-2-nitrobenzene
CID 46312617
1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
CID 118826390

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde (CID 104508678) is 3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde is CC(C)n1cc(C=O)c(-c2ccc(F)cc2[N+](=O)[O-])n1.
What is the InChIKey of 3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is AJTLOFPNCMFAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-8(2)16-6-9(7-18)13(15-16)11-4-3-10(14)5-12(11)17(19)20/h3-8H,1-2H3.
What are the key properties of 3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 277.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 104508678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).