1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile

C20H22F3N3O2 — CID 162595581

IUPAC1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(C)c2)nn1C1(C#N)CC(F)(F)C1
InChIInChI=1S/C20H22F3N3O2/c1-4-27-18(28-5-2)17-9-16(14-6-7-15(21)13(3)8-14)25-26(17)19(12-24)10-20(22,23)11-19/h6-9,18H,4-5,10-11H2,1-3H3
InChIKeyZSNPSDHUAXWUBF-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.72
Rot. Bonds7

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

1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile (PubChem CID 162595581) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile
PubChem CID162595581
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(C)c2)nn1C1(C#N)CC(F)(F)C1
InChIInChI=1S/C20H22F3N3O2/c1-4-27-18(28-5-2)17-9-16(14-6-7-15(21)13(3)8-14)25-26(17)19(12-24)10-20(22,23)11-19/h6-9,18H,4-5,10-11H2,1-3H3
InChIKeyZSNPSDHUAXWUBF-UHFFFAOYSA-N
XLogP4.72
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.72
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-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile?
The IUPAC name of 1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile (CID 162595581) is 1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile?
The canonical SMILES for 1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile is CCOC(OCC)c1cc(-c2ccc(F)c(C)c2)nn1C1(C#N)CC(F)(F)C1.
What is the InChIKey of 1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile?
The InChIKey is ZSNPSDHUAXWUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-4-27-18(28-5-2)17-9-16(14-6-7-15(21)13(3)8-14)25-26(17)19(12-24)10-20(22,23)11-19/h6-9,18H,4-5,10-11H2,1-3H3.
What are the key properties of 1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile?
1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile has a molecular weight of 393.41 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethoxymethyl)-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-3,3-difluorocyclobutane-1-carbonitrile is sourced from PubChem (CID 162595581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).