(3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C15H16FN3O2 — CID 99609775

IUPAC(3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-n2cccn2)c(F)c1)N1CCC[C@H]1CO
InChIInChI=1S/C15H16FN3O2/c16-13-9-11(4-5-14(13)19-8-2-6-17-19)15(21)18-7-1-3-12(18)10-20/h2,4-6,8-9,12,20H,1,3,7,10H2/t12-/m0/s1
InChIKeyQCPUDDLYPBGHNH-LBPRGKRZSA-N
MW289.31 g/mol
LogP1.61
Rot. Bonds3

About (3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 99609775) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is (3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID99609775
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name(3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-n2cccn2)c(F)c1)N1CCC[C@H]1CO
InChIInChI=1S/C15H16FN3O2/c16-13-9-11(4-5-14(13)19-8-2-6-17-19)15(21)18-7-1-3-12(18)10-20/h2,4-6,8-9,12,20H,1,3,7,10H2/t12-/m0/s1
InChIKeyQCPUDDLYPBGHNH-LBPRGKRZSA-N
XLogP1.61
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluoro-4-pyrazol-1-ylphenyl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95322683
[2-(hydroxymethyl)piperidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 43421347
(3-fluoro-4-pyrazol-1-ylphenyl)-piperazin-1-ylmethanone
CID 122135997
(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
1-[(2S)-1-(3-fluoro-4-pyrrol-1-ylbenzoyl)pyrrolidin-2-yl]-N-methylmethanesulfonamide
CID 95973551
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 66260903
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
[2-(aminomethyl)piperidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 119467259
(5-fluoro-3-pyridinyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 103860842
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370456

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 99609775) is (3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(-n2cccn2)c(F)c1)N1CCC[C@H]1CO.
What is the InChIKey of (3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QCPUDDLYPBGHNH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16FN3O2/c16-13-9-11(4-5-14(13)19-8-2-6-17-19)15(21)18-7-1-3-12(18)10-20/h2,4-6,8-9,12,20H,1,3,7,10H2/t12-/m0/s1.
What are the key properties of (3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 289.31 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-pyrazol-1-ylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99609775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).