4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile

C21H17F2N3O2 — CID 138471295

IUPAC4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCCOc2ccc(F)c(-c3ccnn3C3CC3)c2)c(F)c1
InChIInChI=1S/C21H17F2N3O2/c22-18-5-4-16(12-17(18)20-7-8-25-26(20)15-2-3-15)27-9-10-28-21-6-1-14(13-24)11-19(21)23/h1,4-8,11-12,15H,2-3,9-10H2
InChIKeyNNSLQODBIJVRPS-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.49
Rot. Bonds7

About 4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile

4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile (PubChem CID 138471295) has the molecular formula C21H17F2N3O2 and a molecular weight of 381.38 g/mol. Its IUPAC name is 4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile
PubChem CID138471295
Molecular FormulaC21H17F2N3O2
Molecular Weight381.38 g/mol
Exact Mass381.13
IUPAC Name4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCCOc2ccc(F)c(-c3ccnn3C3CC3)c2)c(F)c1
InChIInChI=1S/C21H17F2N3O2/c22-18-5-4-16(12-17(18)20-7-8-25-26(20)15-2-3-15)27-9-10-28-21-6-1-14(13-24)11-19(21)23/h1,4-8,11-12,15H,2-3,9-10H2
InChIKeyNNSLQODBIJVRPS-UHFFFAOYSA-N
XLogP4.49
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471321
3-Methoxy-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
CID 138471340
2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
3-[4-(4-Fluoro-phenoxy)-phenyl]-1-methyl-1H-pyrazole
CID 11242617
3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471279
3-fluoro-4-((1-(3-(1-methyl-1H-pyrazol-5-yl)phenoxy)propan-2-yl)oxy)benzonitrile
CID 138471284
(R)-3-fluoro-4-((1-(3-(1-methyl-1H-pyrazol-5-yl)phenoxy)propan-2-yl)oxy)benzonitrile
CID 138471404
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 977088
3-fluoro-4-(2-((6-(1-methyl-1H-pyrazol-5-yl)pyridin-2-yl)oxy)ethoxy) benzonitrile
CID 138471285
3-fluoro-4-(2-(4-fluoro-3-(1-methyl-1H-pyrazol-5-yl)phenoxy)ethoxy) benzonitrile
CID 138471305
4-(2-(3-(1-cyclopropyl-1H-pyrazol-5-yl)phenoxy)ethoxy)-3-fluorobenzonitrile
CID 138471316
4-(2-(3-fluoro-5-(1-methyl-1H-pyrazol-5-yl)phenoxy)ethoxy) benzonitrile
CID 138471327

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile (CID 138471295) is 4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile is N#Cc1ccc(OCCOc2ccc(F)c(-c3ccnn3C3CC3)c2)c(F)c1.
What is the InChIKey of 4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile?
The InChIKey is NNSLQODBIJVRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2/c22-18-5-4-16(12-17(18)20-7-8-25-26(20)15-2-3-15)27-9-10-28-21-6-1-14(13-24)11-19(21)23/h1,4-8,11-12,15H,2-3,9-10H2.
What are the key properties of 4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile?
4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile has a molecular weight of 381.38 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-cyclopropylpyrazol-3-yl)-4-fluorophenoxy]ethoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 138471295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).