2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile

C16H17ClFN3O2 — CID 118061566

IUPAC2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1CC#N
InChIInChI=1S/C16H17ClFN3O2/c1-3-22-16(23-4-2)15-10-14(20-21(15)8-7-19)11-5-6-13(18)12(17)9-11/h5-6,9-10,16H,3-4,8H2,1-2H3
InChIKeyLJUUOOGAESOKKO-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.94
Rot. Bonds7

About 2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile

2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile (PubChem CID 118061566) has the molecular formula C16H17ClFN3O2 and a molecular weight of 337.78 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile
PubChem CID118061566
Molecular FormulaC16H17ClFN3O2
Molecular Weight337.78 g/mol
Exact Mass337.10
IUPAC Name2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile
SMILESCCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1CC#N
InChIInChI=1S/C16H17ClFN3O2/c1-3-22-16(23-4-2)15-10-14(20-21(15)8-7-19)11-5-6-13(18)12(17)9-11/h5-6,9-10,16H,3-4,8H2,1-2H3
InChIKeyLJUUOOGAESOKKO-UHFFFAOYSA-N
XLogP3.94
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.94
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 2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile (CID 118061566) is 2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile is CCOC(OCC)c1cc(-c2ccc(F)c(Cl)c2)nn1CC#N.
What is the InChIKey of 2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile?
The InChIKey is LJUUOOGAESOKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O2/c1-3-22-16(23-4-2)15-10-14(20-21(15)8-7-19)11-5-6-13(18)12(17)9-11/h5-6,9-10,16H,3-4,8H2,1-2H3.
What are the key properties of 2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile?
2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile has a molecular weight of 337.78 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-fluorophenyl)-5-(diethoxymethyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 118061566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).