3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline

C22H18FN3O — CID 58042349

IUPAC3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline
SMILESCn1nccc1-c1cc(-c2ccccc2)ccc1Oc1ccc(N)cc1F
InChIInChI=1S/C22H18FN3O/c1-26-20(11-12-25-26)18-13-16(15-5-3-2-4-6-15)7-9-21(18)27-22-10-8-17(24)14-19(22)23/h2-14H,24H2,1H3
InChIKeyXHWOUUNQSUANPT-UHFFFAOYSA-N
MW359.40 g/mol
LogP5.27
Rot. Bonds4

About 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline

3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline (PubChem CID 58042349) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline.

Molecular Properties

Compound Name3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline
PubChem CID58042349
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline
SMILESCn1nccc1-c1cc(-c2ccccc2)ccc1Oc1ccc(N)cc1F
InChIInChI=1S/C22H18FN3O/c1-26-20(11-12-25-26)18-13-16(15-5-3-2-4-6-15)7-9-21(18)27-22-10-8-17(24)14-19(22)23/h2-14H,24H2,1H3
InChIKeyXHWOUUNQSUANPT-UHFFFAOYSA-N
XLogP5.27
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.40
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
5-(2-Ethoxyphenyl)-1-(4-fluorophenyl)indazole
CID 46830800
3-(4-fluorophenyl)-4-[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
CID 57399423
4-fluoro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 70688464
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline
CID 70690534
5-(3-(2-(4-fluoro-2-methylphenoxy) ethoxy)phenyl)-1-methyl-1H-pyrazole
CID 138471374
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-2H-pyran-4-amine
CID 16187267
1-[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine
CID 16192017
(3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine
CID 118730283
4-(2-Methoxy-5-prop-2-enylphenyl)-2-(1-methylpyrazol-3-yl)phenol
CID 136008234
3-(2-Methoxy-5-prop-2-enylphenyl)-1-phenylpyrazole
CID 155513399

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline?
The IUPAC name of 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline (CID 58042349) is 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline.
What is the SMILES notation for 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline?
The canonical SMILES for 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline is Cn1nccc1-c1cc(-c2ccccc2)ccc1Oc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline?
The InChIKey is XHWOUUNQSUANPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O/c1-26-20(11-12-25-26)18-13-16(15-5-3-2-4-6-15)7-9-21(18)27-22-10-8-17(24)14-19(22)23/h2-14H,24H2,1H3.
What are the key properties of 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline?
3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline has a molecular weight of 359.40 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-phenylphenoxy]aniline is sourced from PubChem (CID 58042349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).