1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile

C19H19ClFN3O3 — CID 118061734

IUPAC1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C1(C#N)CC(=O)C1
InChIInChI=1S/C19H19ClFN3O3/c1-3-26-18(27-4-2)17-8-16(12-5-6-15(21)14(20)7-12)23-24(17)19(11-22)9-13(25)10-19/h5-8,18H,3-4,9-10H2,1-2H3
InChIKeyRJCKPLUJIKOYLU-UHFFFAOYSA-N
MW391.83 g/mol
LogP4.00
Rot. Bonds7

About 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile

1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile (PubChem CID 118061734) has the molecular formula C19H19ClFN3O3 and a molecular weight of 391.83 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile
PubChem CID118061734
Molecular FormulaC19H19ClFN3O3
Molecular Weight391.83 g/mol
Exact Mass391.11
IUPAC Name1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C1(C#N)CC(=O)C1
InChIInChI=1S/C19H19ClFN3O3/c1-3-26-18(27-4-2)17-8-16(12-5-6-15(21)14(20)7-12)23-24(17)19(11-22)9-13(25)10-19/h5-8,18H,3-4,9-10H2,1-2H3
InChIKeyRJCKPLUJIKOYLU-UHFFFAOYSA-N
XLogP4.00
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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]-3,3-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
3-(3-Chloro-4-fluorophenyl)-5-(diethoxymethyl)-1-(1-ethyl-3-fluoro-3-methylcyclobutyl)pyrazole
CID 144845463
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 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile (CID 118061734) is 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile is CCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C1(C#N)CC(=O)C1.
What is the InChIKey of 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile?
The InChIKey is RJCKPLUJIKOYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O3/c1-3-26-18(27-4-2)17-8-16(12-5-6-15(21)14(20)7-12)23-24(17)19(11-22)9-13(25)10-19/h5-8,18H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile?
1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile has a molecular weight of 391.83 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3-oxocyclobutane-1-carbonitrile is sourced from PubChem (CID 118061734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).