(1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

C16H18FN3O2 — CID 100670652

IUPAC(1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESCc1nn(C)cc1C(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O2/c1-10-14(9-19(2)18-10)16(22)20-8-13(21)7-15(20)11-3-5-12(17)6-4-11/h3-6,9,13,15,21H,7-8H2,1-2H3/t13-,15-/m0/s1
InChIKeyACZDJWAIZVGQMW-ZFWWWQNUSA-N
MW303.34 g/mol
LogP1.82
Rot. Bonds2

About (1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone

(1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 100670652) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is (1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID100670652
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name(1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
SMILESCc1nn(C)cc1C(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C16H18FN3O2/c1-10-14(9-19(2)18-10)16(22)20-8-13(21)7-15(20)11-3-5-12(17)6-4-11/h3-6,9,13,15,21H,7-8H2,1-2H3/t13-,15-/m0/s1
InChIKeyACZDJWAIZVGQMW-ZFWWWQNUSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 99600988
[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 128989989
[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 129345875
[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 100670910
5-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
CID 100670755
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone
CID 129352200
(2,6-dimethylpyrimidin-4-yl)-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129346647
(3-chloro-4-pyridinyl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352274
(2,6-dimethylpyrimidin-4-yl)-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129346644
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(5-methoxy-1-methylpyrazol-3-yl)methanone
CID 129345913
(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100671425
[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(6-methyl-3,4-dihydro-2H-pyran-5-yl)methanone
CID 100671948

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone (CID 100670652) is (1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is Cc1nn(C)cc1C(=O)N1C[C@@H](O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is ACZDJWAIZVGQMW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-10-14(9-19(2)18-10)16(22)20-8-13(21)7-15(20)11-3-5-12(17)6-4-11/h3-6,9,13,15,21H,7-8H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone?
(1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 303.34 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylpyrazol-4-yl)-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 100670652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).