[3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone

C25H21FN2O2 — CID 2767753

IUPAC[3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2ccc(C(C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1
InChIInChI=1S/C25H21FN2O2/c1-17-8-10-20(11-9-17)25(29)28-15-14-24(27-28)18(2)30-21-12-13-22(23(26)16-21)19-6-4-3-5-7-19/h3-16,18H,1-2H3
InChIKeyHEVYQCSQWOMZHK-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.83
Rot. Bonds5

About [3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone

[3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone (PubChem CID 2767753) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is [3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone
PubChem CID2767753
Molecular FormulaC25H21FN2O2
Molecular Weight400.45 g/mol
Exact Mass400.16
IUPAC Name[3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)n2ccc(C(C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1
InChIInChI=1S/C25H21FN2O2/c1-17-8-10-20(11-9-17)25(29)28-15-14-24(27-28)18(2)30-21-12-13-22(23(26)16-21)19-6-4-3-5-7-19/h3-16,18H,1-2H3
InChIKeyHEVYQCSQWOMZHK-UHFFFAOYSA-N
XLogP5.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-{[7-(1-methyl-1H-indazol-6-yl)-2,3-dihydro-1,4-benzoxazepin-4 (5H)-yl]carbonyl}phenyl)ethanone
CID 59604658
US11180484, Example 42
CID 139301883
N-(4-ethoxyphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 7947603
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 70687976
N-(4-ethoxyphenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 70692158
N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
CID 155554067
N-[(2-fluoro-3-propan-2-yloxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 168273099
3-[[4-[1-[4-[3-Methyl-4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid
CID 60151793
3-[[4-[1-[4-(4-Fluoropyrazol-1-yl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 60152880
1-methyl-N-[4-(4-methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]pyrazole-3-carboxamide
CID 122362846
US11020381, Example 83
CID 137525683
(E)-3-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6183818

Frequently Asked Questions

What is the IUPAC name of [3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone (CID 2767753) is [3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)n2ccc(C(C)Oc3ccc(-c4ccccc4)c(F)c3)n2)cc1.
What is the InChIKey of [3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone?
The InChIKey is HEVYQCSQWOMZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-17-8-10-20(11-9-17)25(29)28-15-14-24(27-28)18(2)30-21-12-13-22(23(26)16-21)19-6-4-3-5-7-19/h3-16,18H,1-2H3.
What are the key properties of [3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone?
[3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone has a molecular weight of 400.45 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrazol-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 2767753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).