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

C19H19ClF3N3O2 — CID 118061791

IUPAC1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C1(C#N)CC(F)(F)C1
InChIInChI=1S/C19H19ClF3N3O2/c1-3-27-17(28-4-2)16-8-15(12-5-6-14(21)13(20)7-12)25-26(16)18(11-24)9-19(22,23)10-18/h5-8,17H,3-4,9-10H2,1-2H3
InChIKeyZBRGDOHIVZHOPY-UHFFFAOYSA-N
MW413.83 g/mol
LogP5.06
Rot. Bonds7

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

1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile (PubChem CID 118061791) has the molecular formula C19H19ClF3N3O2 and a molecular weight of 413.83 g/mol. Its IUPAC name is 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile
PubChem CID118061791
Molecular FormulaC19H19ClF3N3O2
Molecular Weight413.83 g/mol
Exact Mass413.11
IUPAC Name1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C1(C#N)CC(F)(F)C1
InChIInChI=1S/C19H19ClF3N3O2/c1-3-27-17(28-4-2)16-8-15(12-5-6-14(21)13(20)7-12)25-26(16)18(11-24)9-19(22,23)10-18/h5-8,17H,3-4,9-10H2,1-2H3
InChIKeyZBRGDOHIVZHOPY-UHFFFAOYSA-N
XLogP5.06
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.83
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile (CID 118061791) is 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile is CCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1C1(C#N)CC(F)(F)C1.
What is the InChIKey of 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile?
The InChIKey is ZBRGDOHIVZHOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O2/c1-3-27-17(28-4-2)16-8-15(12-5-6-14(21)13(20)7-12)25-26(16)18(11-24)9-19(22,23)10-18/h5-8,17H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile?
1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile has a molecular weight of 413.83 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile is sourced from PubChem (CID 118061791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).