3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde

C14H16FN3O — CID 87294596

IUPAC3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]nc(-c2c(F)cccc2CN(C)C)c1C=O
InChIInChI=1S/C14H16FN3O/c1-9-11(8-19)14(17-16-9)13-10(7-18(2)3)5-4-6-12(13)15/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyQUKLEFAWYFEEDW-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.40
Rot. Bonds4

About 3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde

3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde (PubChem CID 87294596) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde
PubChem CID87294596
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]nc(-c2c(F)cccc2CN(C)C)c1C=O
InChIInChI=1S/C14H16FN3O/c1-9-11(8-19)14(17-16-9)13-10(7-18(2)3)5-4-6-12(13)15/h4-6,8H,7H2,1-3H3,(H,16,17)
InChIKeyQUKLEFAWYFEEDW-UHFFFAOYSA-N
XLogP2.40
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde (CID 87294596) is 3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde is Cc1[nH]nc(-c2c(F)cccc2CN(C)C)c1C=O.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde?
The InChIKey is QUKLEFAWYFEEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-9-11(8-19)14(17-16-9)13-10(7-18(2)3)5-4-6-12(13)15/h4-6,8H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde?
3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde has a molecular weight of 261.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]-6-fluorophenyl]-5-methyl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 87294596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).