3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde

C13H13FN2O2 — CID 143099873

IUPAC3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde
SMILESCOc1ccccc1Cn1nc(CF)cc1C=O
InChIInChI=1S/C13H13FN2O2/c1-18-13-5-3-2-4-10(13)8-16-12(9-17)6-11(7-14)15-16/h2-6,9H,7-8H2,1H3
InChIKeyYXMOTHZUKCPOJX-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.22
Rot. Bonds5

About 3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde

3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde (PubChem CID 143099873) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde
PubChem CID143099873
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde
SMILESCOc1ccccc1Cn1nc(CF)cc1C=O
InChIInChI=1S/C13H13FN2O2/c1-18-13-5-3-2-4-10(13)8-16-12(9-17)6-11(7-14)15-16/h2-6,9H,7-8H2,1H3
InChIKeyYXMOTHZUKCPOJX-UHFFFAOYSA-N
XLogP2.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde?
The IUPAC name of 3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde (CID 143099873) is 3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde?
The canonical SMILES for 3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde is COc1ccccc1Cn1nc(CF)cc1C=O.
What is the InChIKey of 3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde?
The InChIKey is YXMOTHZUKCPOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-18-13-5-3-2-4-10(13)8-16-12(9-17)6-11(7-14)15-16/h2-6,9H,7-8H2,1H3.
What are the key properties of 3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde?
3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde has a molecular weight of 248.26 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-1-[(2-methoxyphenyl)methyl]pyrazole-5-carbaldehyde is sourced from PubChem (CID 143099873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).