3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole

C17H22ClFN2O2 — CID 151841628

IUPAC3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole
SMILESCCOC(OCC)c1cc(-c2cc(C(C)C)c(Cl)cc2F)n[nH]1
InChIInChI=1S/C17H22ClFN2O2/c1-5-22-17(23-6-2)16-9-15(20-21-16)12-7-11(10(3)4)13(18)8-14(12)19/h7-10,17H,5-6H2,1-4H3,(H,20,21)
InChIKeySGTXWKMVYLVVJY-UHFFFAOYSA-N
MW340.83 g/mol
LogP5.06
Rot. Bonds7

About 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole

3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole (PubChem CID 151841628) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole
PubChem CID151841628
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Name3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole
SMILESCCOC(OCC)c1cc(-c2cc(C(C)C)c(Cl)cc2F)n[nH]1
InChIInChI=1S/C17H22ClFN2O2/c1-5-22-17(23-6-2)16-9-15(20-21-16)12-7-11(10(3)4)13(18)8-14(12)19/h7-10,17H,5-6H2,1-4H3,(H,20,21)
InChIKeySGTXWKMVYLVVJY-UHFFFAOYSA-N
XLogP5.06
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.83
LogP ≤ 55.06
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-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-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

Related Compounds

5-(diethoxymethyl)-3-(4-fluorophenyl)-1H-pyrazole
CID 81174511
3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole
CID 155931745
4-chloro-3-[2,4-dichloro-5-(dibromomethyl)phenyl]-5-[difluoromethoxy(methoxy)methyl]-1H-pyrazole
CID 53837524
5-(diethoxymethyl)-3-(3,5-difluorophenyl)-1H-pyrazole
CID 68684839
3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole
CID 81173958
3-(3-chloro-4-fluorophenyl)-5-(1-ethoxyethyl)-1H-pyrazole
CID 118069368
3-(3-chloro-4-fluorophenyl)-5-(1-ethoxypropyl)-1H-pyrazole
CID 144845678
methyl 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxylate
CID 174371047
5-(diethoxymethyl)-3-(3-methylphenyl)-1H-pyrazole
CID 81173711
5-(diethoxymethyl)-3-(2-methylphenyl)-1H-pyrazole
CID 81173875
5-(diethoxymethyl)-3-(4-methylphenyl)-1H-pyrazole
CID 81174363
3-(4-chlorophenyl)-5-(1,3-dioxolan-2-yl)-1H-pyrazole
CID 155932329

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole?
The IUPAC name of 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole (CID 151841628) is 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole is CCOC(OCC)c1cc(-c2cc(C(C)C)c(Cl)cc2F)n[nH]1.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole?
The InChIKey is SGTXWKMVYLVVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c1-5-22-17(23-6-2)16-9-15(20-21-16)12-7-11(10(3)4)13(18)8-14(12)19/h7-10,17H,5-6H2,1-4H3,(H,20,21).
What are the key properties of 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole?
3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole has a molecular weight of 340.83 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-propan-2-ylphenyl)-5-(diethoxymethyl)-1H-pyrazole is sourced from PubChem (CID 151841628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).