3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde

C12H11FN2O — CID 115093064

IUPAC3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde
SMILESCn1nc(Cc2ccccc2F)cc1C=O
InChIInChI=1S/C12H11FN2O/c1-15-11(8-16)7-10(14-15)6-9-4-2-3-5-12(9)13/h2-5,7-8H,6H2,1H3
InChIKeyNLCVPNHNBSXHGF-UHFFFAOYSA-N
MW218.23 g/mol
LogP1.96
Rot. Bonds3

About 3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde

3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde (PubChem CID 115093064) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde
PubChem CID115093064
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde
SMILESCn1nc(Cc2ccccc2F)cc1C=O
InChIInChI=1S/C12H11FN2O/c1-15-11(8-16)7-10(14-15)6-9-4-2-3-5-12(9)13/h2-5,7-8H,6H2,1H3
InChIKeyNLCVPNHNBSXHGF-UHFFFAOYSA-N
XLogP1.96
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-fluorophenyl)ethyl]-1-methylpyrazol-5-amine
CID 82079512
2-[(2-fluorophenyl)methyl]-6-methylpyrimidine-4-carbaldehyde
CID 55114856
5-[(2-fluorophenyl)methyl]-1,2-oxazole-3-carbaldehyde
CID 131430211
5-[(2-fluorophenyl)methyl]thiophene-2-carbaldehyde
CID 23130549
2-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 115003601
3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 135371438
2-[(2-fluorophenyl)methyl]imidazo[1,2-a]pyridine-8-carbaldehyde
CID 117137327
2-(2-fluorophenyl)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine
CID 107042037
ethyl 3-amino-5-[(2-fluorophenyl)methyl]-1-methylpyrazole-4-carboxylate
CID 135371275
4-bromo-6-[(2-fluorophenyl)methyl]pyrimidine
CID 121205690
3-[(2-fluorophenyl)methyl]imidazo[1,5-a]pyridine-8-carbaldehyde
CID 117146101
N-[(2-fluorophenyl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 110685754

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde (CID 115093064) is 3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde is Cn1nc(Cc2ccccc2F)cc1C=O.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde?
The InChIKey is NLCVPNHNBSXHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-15-11(8-16)7-10(14-15)6-9-4-2-3-5-12(9)13/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde?
3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde has a molecular weight of 218.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-1-methylpyrazole-5-carbaldehyde is sourced from PubChem (CID 115093064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).