[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C16H18FN3O2 — CID 111694964

IUPAC[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C16H18FN3O2/c1-10-15(16(22)19-8-7-14(21)9-19)11(2)20(18-10)13-5-3-12(17)4-6-13/h3-6,14,21H,7-9H2,1-2H3/t14-/m0/s1
InChIKeyJVIWTIHYWCHHJM-AWEZNQCLSA-N
MW303.34 g/mol
LogP1.84
Rot. Bonds2

About [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 111694964) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID111694964
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CC[C@H](O)C1
InChIInChI=1S/C16H18FN3O2/c1-10-15(16(22)19-8-7-14(21)9-19)11(2)20(18-10)13-5-3-12(17)4-6-13/h3-6,14,21H,7-9H2,1-2H3/t14-/m0/s1
InChIKeyJVIWTIHYWCHHJM-AWEZNQCLSA-N
XLogP1.84
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119491020
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402164
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
CID 119595022
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 111561121
[1-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55811317
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804335
N-cyclohexyl-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazine-1-carboxamide
CID 55568581
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 8899117
[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 27257536
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 60593051
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56534050
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31363447

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 111694964) is [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CC[C@H](O)C1.
What is the InChIKey of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is JVIWTIHYWCHHJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-10-15(16(22)19-8-7-14(21)9-19)11(2)20(18-10)13-5-3-12(17)4-6-13/h3-6,14,21H,7-9H2,1-2H3/t14-/m0/s1.
What are the key properties of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 303.34 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 111694964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).