[5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone

C21H26FN3O — CID 175090093

IUPAC[5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone
SMILESC[C@@H]1[C@H](CF)CN1C(=O)C1=NN=C(c2ccc(C3CCCCC3)cc2)C1
InChIInChI=1S/C21H26FN3O/c1-14-18(12-22)13-25(14)21(26)20-11-19(23-24-20)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,14-15,18H,2-6,11-13H2,1H3/t14-,18-/m1/s1
InChIKeyPGYHVBXRVKLGNE-RDTXWAMCSA-N
MW355.46 g/mol
LogP4.10
Rot. Bonds4

About [5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone

[5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone (PubChem CID 175090093) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is [5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone
PubChem CID175090093
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name[5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone
SMILESC[C@@H]1[C@H](CF)CN1C(=O)C1=NN=C(c2ccc(C3CCCCC3)cc2)C1
InChIInChI=1S/C21H26FN3O/c1-14-18(12-22)13-25(14)21(26)20-11-19(23-24-20)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,14-15,18H,2-6,11-13H2,1H3/t14-,18-/m1/s1
InChIKeyPGYHVBXRVKLGNE-RDTXWAMCSA-N
XLogP4.10
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyclohexylphenyl)-(2-methylaziridin-1-yl)methanone
CID 22282326
4-(4-cyclobutylphenyl)butan-2-one
CID 116506735
1-cyclohexyl-4-(4-cyclohexylphenyl)benzene;hydrogen peroxide
CID 175051125
4-(4-cyclohexylphenyl)butanoic acid
CID 3041568
1-(4-cyclohexylphenyl)-2-methylsulfanylethanone
CID 71165542
(4-cyclohexylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 86877330
5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 164852426
1-cyclopentyl-4-(4-cyclopentylphenyl)benzene;hydrogen peroxide
CID 175056737
5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one
CID 175266468
2-(4-cycloheptylphenyl)acetic acid
CID 21484425
[5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone
CID 175831003
1-cyclohexyl-4-(4-methylphenyl)benzene
CID 54213441

Frequently Asked Questions

What is the IUPAC name of [5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone?
The IUPAC name of [5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone (CID 175090093) is [5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone.
What is the SMILES notation for [5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone?
The canonical SMILES for [5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone is C[C@@H]1[C@H](CF)CN1C(=O)C1=NN=C(c2ccc(C3CCCCC3)cc2)C1.
What is the InChIKey of [5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone?
The InChIKey is PGYHVBXRVKLGNE-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-14-18(12-22)13-25(14)21(26)20-11-19(23-24-20)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h7-10,14-15,18H,2-6,11-13H2,1H3/t14-,18-/m1/s1.
What are the key properties of [5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone?
[5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone has a molecular weight of 355.46 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone is sourced from PubChem (CID 175090093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).