(3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

C17H22FN3O — CID 50957973

IUPAC(3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
SMILESCCn1ccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)n1
InChIInChI=1S/C17H22FN3O/c1-2-21-10-7-15(19-21)11-20-9-8-16(17(22)12-20)13-3-5-14(18)6-4-13/h3-7,10,16-17,22H,2,8-9,11-12H2,1H3/t16-,17+/m0/s1
InChIKeyMBYLBFBDXJVEHT-DLBZAZTESA-N
MW303.38 g/mol
LogP2.39
Rot. Bonds4

About (3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol

(3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol (PubChem CID 50957973) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is (3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
PubChem CID50957973
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name(3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
SMILESCCn1ccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)n1
InChIInChI=1S/C17H22FN3O/c1-2-21-10-7-15(19-21)11-20-9-8-16(17(22)12-20)13-3-5-14(18)6-4-13/h3-7,10,16-17,22H,2,8-9,11-12H2,1H3/t16-,17+/m0/s1
InChIKeyMBYLBFBDXJVEHT-DLBZAZTESA-N
XLogP2.39
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2,2-dimethylpropan-1-ol
CID 11474124
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]pent-4-en-1-ol
CID 9998996
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]but-3-en-1-ol
CID 10428095
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-1H,4H,4aH,5H,6H,7H,8H-cyclohexa[f]indazol-5-yl]-2-phenylethan-1-ol
CID 11741840
Glucocorticoids receptor agonist 1
CID 11771756
1-[(4aR,5S)-1-(4-Fluoro-phenyl)-4a-methyl-4,4a,5,6,7,8-hexahydro-1H-benzo[f]indazol-5-yl]-pentan-1-ol
CID 44395005
(1R)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]ethanol
CID 122411797
(1S)-1-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-2-methylpropan-1-ol
CID 168274764
[1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-(3-phenylpropyl)-4-piperidinyl]methanol
CID 16188178
2-{4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1-isobutylpiperazin-2-yl}ethanol
CID 16190995
2-[4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-phenylethyl)-2-piperazinyl]ethanol
CID 16191709
[1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-phenylethyl)piperidin-4-yl]methanol
CID 16191943

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol?
The IUPAC name of (3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol (CID 50957973) is (3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol?
The canonical SMILES for (3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol is CCn1ccc(CN2CC[C@@H](c3ccc(F)cc3)[C@H](O)C2)n1.
What is the InChIKey of (3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol?
The InChIKey is MBYLBFBDXJVEHT-DLBZAZTESA-N. The full InChI is InChI=1S/C17H22FN3O/c1-2-21-10-7-15(19-21)11-20-9-8-16(17(22)12-20)13-3-5-14(18)6-4-13/h3-7,10,16-17,22H,2,8-9,11-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol?
(3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol has a molecular weight of 303.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol is sourced from PubChem (CID 50957973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).