3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole

C14H16ClFN2O2 — CID 81173958

IUPAC3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H16ClFN2O2/c1-3-19-14(20-4-2)13-8-12(17-18-13)9-5-6-11(16)10(15)7-9/h5-8,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyMHZUGAFEJRVXNS-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.94
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole

3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole (PubChem CID 81173958) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole
PubChem CID81173958
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)n[nH]1
InChIInChI=1S/C14H16ClFN2O2/c1-3-19-14(20-4-2)13-8-12(17-18-13)9-5-6-11(16)10(15)7-9/h5-8,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyMHZUGAFEJRVXNS-UHFFFAOYSA-N
XLogP3.94
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole 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-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole (CID 81173958) is 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole is CCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole?
The InChIKey is MHZUGAFEJRVXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O2/c1-3-19-14(20-4-2)13-8-12(17-18-13)9-5-6-11(16)10(15)7-9/h5-8,14H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole?
3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole has a molecular weight of 298.75 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole is sourced from PubChem (CID 81173958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).