1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

C17H22N4O2 — CID 110202718

IUPAC1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2C[C@@H](CO)[C@H](c3ccncc3)C2)c1
InChIInChI=1S/C17H22N4O2/c1-13-8-19-21(9-13)7-4-17(23)20-10-15(12-22)16(11-20)14-2-5-18-6-3-14/h2-3,5-6,8-9,15-16,22H,4,7,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyALIDPGAWIXSDGA-HOTGVXAUSA-N
MW314.39 g/mol
LogP1.21
Rot. Bonds5

About 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 110202718) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID110202718
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2C[C@@H](CO)[C@H](c3ccncc3)C2)c1
InChIInChI=1S/C17H22N4O2/c1-13-8-19-21(9-13)7-4-17(23)20-10-15(12-22)16(11-20)14-2-5-18-6-3-14/h2-3,5-6,8-9,15-16,22H,4,7,10-12H2,1H3/t15-,16-/m0/s1
InChIKeyALIDPGAWIXSDGA-HOTGVXAUSA-N
XLogP1.21
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(4-Methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 53624783
(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 97384241
(2S,3S)-1-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 97384267
(5R,9R)-9-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471750
9-[(1-Methylpyrazol-4-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 118739335
3-{[Ethyl(pyridin-4-ylmethyl)amino]methyl}-1-(1-methylpyrazole-4-carbonyl)pyrrolidin-3-OL
CID 118740236
9-[(1-Methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 118741195
1-[4-[(3S,4S)-4-(hydroxymethyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 91921239
1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone
CID 91922252
N-{4-[(Dimethylamino)methyl]-1-[(pyridin-3-YL)methyl]pyrrolidin-3-YL}-3-(1H-pyrazol-1-YL)propanamide
CID 91923182
1-[(3S,4R)-3-(methoxymethyl)-4-(4-pyridyl)tetrahydro-1H-pyrrol-1-yl]-3-(1H-pyrazol-1-yl)-1-propanone
CID 110202679
4-[(3R,4S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-4-(methoxymethyl)pyrrolidin-3-yl]pyridine
CID 110202856

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (CID 110202718) is 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is Cc1cnn(CCC(=O)N2C[C@@H](CO)[C@H](c3ccncc3)C2)c1.
What is the InChIKey of 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is ALIDPGAWIXSDGA-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-13-8-19-21(9-13)7-4-17(23)20-10-15(12-22)16(11-20)14-2-5-18-6-3-14/h2-3,5-6,8-9,15-16,22H,4,7,10-12H2,1H3/t15-,16-/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 314.39 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 110202718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).