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

C13H13FN2O2 — CID 82086758

IUPAC3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde
SMILESCOc1ccc(Cc2n[nH]c(C)c2C=O)cc1F
InChIInChI=1S/C13H13FN2O2/c1-8-10(7-17)12(16-15-8)6-9-3-4-13(18-2)11(14)5-9/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyRLFZRJZORHIYFP-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.27
Rot. Bonds4

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

3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde (PubChem CID 82086758) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde
PubChem CID82086758
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde
SMILESCOc1ccc(Cc2n[nH]c(C)c2C=O)cc1F
InChIInChI=1S/C13H13FN2O2/c1-8-10(7-17)12(16-15-8)6-9-3-4-13(18-2)11(14)5-9/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyRLFZRJZORHIYFP-UHFFFAOYSA-N
XLogP2.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 62796139
N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 115610032
3-fluoro-4-[(3-fluoro-4-methoxyphenyl)methoxy]benzaldehyde
CID 103850009
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 174394333
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylmethanesulfonamide
CID 60681417
2-[(3-fluoro-4-methoxyphenyl)methyl]naphthalene
CID 132602819
4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
CID 91359286
5-bromo-4-(5-chloro-2-methoxyphenyl)-3-[(4-fluorophenyl)methyl]-1H-pyridazin-6-one
CID 127029931
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline
CID 75518942
4-(5-chloropent-2-enyl)-2-fluoro-1-methoxybenzene
CID 79603773
3-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-1H-pyrazole-5-carboxylic acid
CID 64526690
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]phenyl]-4,5-dihydroimidazol-1-amine;hydrochloride
CID 159027585

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde (CID 82086758) is 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde is COc1ccc(Cc2n[nH]c(C)c2C=O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde?
The InChIKey is RLFZRJZORHIYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8-10(7-17)12(16-15-8)6-9-3-4-13(18-2)11(14)5-9/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde?
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde has a molecular weight of 248.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 82086758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).