3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde

C15H18FN3O — CID 146258518

IUPAC3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde
SMILESCN(CCc1nn(C)cc1C=O)Cc1ccccc1F
InChIInChI=1S/C15H18FN3O/c1-18(9-12-5-3-4-6-14(12)16)8-7-15-13(11-20)10-19(2)17-15/h3-6,10-11H,7-9H2,1-2H3
InChIKeyBASUGOKVMBKQFW-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.05
Rot. Bonds6

About 3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde

3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde (PubChem CID 146258518) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde
PubChem CID146258518
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde
SMILESCN(CCc1nn(C)cc1C=O)Cc1ccccc1F
InChIInChI=1S/C15H18FN3O/c1-18(9-12-5-3-4-6-14(12)16)8-7-15-13(11-20)10-19(2)17-15/h3-6,10-11H,7-9H2,1-2H3
InChIKeyBASUGOKVMBKQFW-UHFFFAOYSA-N
XLogP2.05
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.05
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-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde (CID 146258518) is 3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde is CN(CCc1nn(C)cc1C=O)Cc1ccccc1F.
What is the InChIKey of 3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde?
The InChIKey is BASUGOKVMBKQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-18(9-12-5-3-4-6-14(12)16)8-7-15-13(11-20)10-19(2)17-15/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde?
3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde has a molecular weight of 275.33 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-fluorophenyl)methyl-methylamino]ethyl]-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 146258518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).