3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole

C21H27ClF2N2O2 — CID 144845463

IUPAC3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C1(CC)CC(C)(F)C1
InChIInChI=1S/C21H27ClF2N2O2/c1-5-21(12-20(4,24)13-21)26-18(19(27-6-2)28-7-3)11-17(25-26)14-8-9-16(23)15(22)10-14/h8-11,19H,5-7,12-13H2,1-4H3
InChIKeyBVEWAKFICBDFBH-UHFFFAOYSA-N
MW412.91 g/mol
LogP6.04
Rot. Bonds8

About 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole

3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole (PubChem CID 144845463) has the molecular formula C21H27ClF2N2O2 and a molecular weight of 412.91 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole
PubChem CID144845463
Molecular FormulaC21H27ClF2N2O2
Molecular Weight412.91 g/mol
Exact Mass412.17
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C1(CC)CC(C)(F)C1
InChIInChI=1S/C21H27ClF2N2O2/c1-5-21(12-20(4,24)13-21)26-18(19(27-6-2)28-7-3)11-17(25-26)14-8-9-16(23)15(22)10-14/h8-11,19H,5-7,12-13H2,1-4H3
InChIKeyBVEWAKFICBDFBH-UHFFFAOYSA-N
XLogP6.04
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.91
LogP ≤ 56.04
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

3-(3-Chloro-5-fluorophenyl)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-1-methylpyrazole
CID 155547735
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-(2-methylbutan-2-yl)pyrazole
CID 118085546
5-(Dipropoxymethyl)-1,3-diphenylpyrazole
CID 134910328
3-(4-Fluorophenyl)-1-methyl-5-(oxan-2-yloxymethyl)pyrazole
CID 44818669
1-[5-(Diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile
CID 162595581

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole (CID 144845463) is 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole is CCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C1(CC)CC(C)(F)C1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole?
The InChIKey is BVEWAKFICBDFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF2N2O2/c1-5-21(12-20(4,24)13-21)26-18(19(27-6-2)28-7-3)11-17(25-26)14-8-9-16(23)15(22)10-14/h8-11,19H,5-7,12-13H2,1-4H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole?
3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole has a molecular weight of 412.91 g/mol, XLogP of 6.04, 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-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole is sourced from PubChem (CID 144845463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).