N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline

C21H22FN3O2 — CID 126778464

IUPACN-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline
SMILESFc1ccccc1-n1ccc(CNc2cccc(OCC3CCCO3)c2)n1
InChIInChI=1S/C21H22FN3O2/c22-20-8-1-2-9-21(20)25-11-10-17(24-25)14-23-16-5-3-6-18(13-16)27-15-19-7-4-12-26-19/h1-3,5-6,8-11,13,19,23H,4,7,12,14-15H2
InChIKeyZPQVYJUVDUNXOY-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.18
Rot. Bonds7

About N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline

N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline (PubChem CID 126778464) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline
PubChem CID126778464
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC NameN-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline
SMILESFc1ccccc1-n1ccc(CNc2cccc(OCC3CCCO3)c2)n1
InChIInChI=1S/C21H22FN3O2/c22-20-8-1-2-9-21(20)25-11-10-17(24-25)14-23-16-5-3-6-18(13-16)27-15-19-7-4-12-26-19/h1-3,5-6,8-11,13,19,23H,4,7,12,14-15H2
InChIKeyZPQVYJUVDUNXOY-UHFFFAOYSA-N
XLogP4.18
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[3-(oxolan-2-ylmethoxy)anilino]methyl]phenyl]methanol
CID 110006486
2-fluoro-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141893
(3S)-1-(2-fluorophenyl)-5-oxo-N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrrolidine-3-carboxamide
CID 30822278
N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline
CID 54802241
N-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-3-(oxolan-2-ylmethoxy)aniline
CID 126790892
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline
CID 54802595
N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline
CID 54802200
2-[(3-tert-butylphenoxy)methyl]oxolane
CID 59734486
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095
3-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)propyl]aniline
CID 46736356
2-[3-(oxolan-2-ylmethoxy)anilino]-N-propylacetamide
CID 54828521
N-(4-chlorophenyl)-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54829242

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline (CID 126778464) is N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline is Fc1ccccc1-n1ccc(CNc2cccc(OCC3CCCO3)c2)n1.
What is the InChIKey of N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline?
The InChIKey is ZPQVYJUVDUNXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-20-8-1-2-9-21(20)25-11-10-17(24-25)14-23-16-5-3-6-18(13-16)27-15-19-7-4-12-26-19/h1-3,5-6,8-11,13,19,23H,4,7,12,14-15H2.
What are the key properties of N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline?
N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline has a molecular weight of 367.42 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-3-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 126778464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).