4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde

C14H17FN2O2 — CID 174564348

IUPAC4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde
SMILESCCOc1ccc(CC2=C(C)NNC2C=O)c(F)c1
InChIInChI=1S/C14H17FN2O2/c1-3-19-11-5-4-10(13(15)7-11)6-12-9(2)16-17-14(12)8-18/h4-5,7-8,14,16-17H,3,6H2,1-2H3
InChIKeyDRTSBYULTXVYHC-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.72
Rot. Bonds5

About 4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde

4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde (PubChem CID 174564348) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde
PubChem CID174564348
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde
SMILESCCOc1ccc(CC2=C(C)NNC2C=O)c(F)c1
InChIInChI=1S/C14H17FN2O2/c1-3-19-11-5-4-10(13(15)7-11)6-12-9(2)16-17-14(12)8-18/h4-5,7-8,14,16-17H,3,6H2,1-2H3
InChIKeyDRTSBYULTXVYHC-UHFFFAOYSA-N
XLogP1.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
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 4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde?
The IUPAC name of 4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde (CID 174564348) is 4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde.
What is the SMILES notation for 4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde?
The canonical SMILES for 4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde is CCOc1ccc(CC2=C(C)NNC2C=O)c(F)c1.
What is the InChIKey of 4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde?
The InChIKey is DRTSBYULTXVYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-3-19-11-5-4-10(13(15)7-11)6-12-9(2)16-17-14(12)8-18/h4-5,7-8,14,16-17H,3,6H2,1-2H3.
What are the key properties of 4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde?
4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde has a molecular weight of 264.30 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-2-fluorophenyl)methyl]-5-methyl-2,3-dihydro-1H-pyrazole-3-carbaldehyde is sourced from PubChem (CID 174564348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).