3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole

C19H26ClFN2O2 — CID 118085546

IUPAC3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C(C)(C)CC
InChIInChI=1S/C19H26ClFN2O2/c1-6-19(4,5)23-17(18(24-7-2)25-8-3)12-16(22-23)13-9-10-15(21)14(20)11-13/h9-12,18H,6-8H2,1-5H3
InChIKeyULXRTIZFHBJXAN-UHFFFAOYSA-N
MW368.88 g/mol
LogP5.56
Rot. Bonds8

About 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole

3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole (PubChem CID 118085546) has the molecular formula C19H26ClFN2O2 and a molecular weight of 368.88 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole
PubChem CID118085546
Molecular FormulaC19H26ClFN2O2
Molecular Weight368.88 g/mol
Exact Mass368.17
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C(C)(C)CC
InChIInChI=1S/C19H26ClFN2O2/c1-6-19(4,5)23-17(18(24-7-2)25-8-3)12-16(22-23)13-9-10-15(21)14(20)11-13/h9-12,18H,6-8H2,1-5H3
InChIKeyULXRTIZFHBJXAN-UHFFFAOYSA-N
XLogP5.56
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.88
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chlorophenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)-4,5-dihydro-1,3-oxazole
CID 56965288
3-(3-Chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
CID 155547735
3-(3-chloro-4-fluorophenyl)-5-(1,3-dioxan-2-yl)-1H-pyrazole
CID 155931745
5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-carboxaldehyde dimethyl acetal
CID 58694831
1-(2-Chlorophenyl)-5-(2-fluorophenyl)-3-(methoxymethyl)pyrazole
CID 67848090
3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1H-pyrazole
CID 81173958
[1-[3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutyl]methanamine
CID 118061264
2-[3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile
CID 118061566
1-[3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile
CID 118061734
1-[3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile
CID 118061791
1-[3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-hydroxycyclobutane-1-carbonitrile
CID 118062847
3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole
CID 144845463

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole (CID 118085546) is 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole is CCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C(C)(C)CC.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole?
The InChIKey is ULXRTIZFHBJXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN2O2/c1-6-19(4,5)23-17(18(24-7-2)25-8-3)12-16(22-23)13-9-10-15(21)14(20)11-13/h9-12,18H,6-8H2,1-5H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole?
3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole has a molecular weight of 368.88 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(2-methylbutan-2-yl)pyrazole is sourced from PubChem (CID 118085546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).