1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

C17H22N4O2 — CID 110202679

IUPAC1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCOC[C@@H]1CN(C(=O)CCn2cccn2)C[C@H]1c1ccncc1
InChIInChI=1S/C17H22N4O2/c1-23-13-15-11-20(12-16(15)14-3-7-18-8-4-14)17(22)5-10-21-9-2-6-19-21/h2-4,6-9,15-16H,5,10-13H2,1H3/t15-,16-/m0/s1
InChIKeyMVWINVOYGARZDL-HOTGVXAUSA-N
MW314.39 g/mol
LogP1.56
Rot. Bonds6

About 1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one

1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one (PubChem CID 110202679) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
PubChem CID110202679
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
SMILESCOC[C@@H]1CN(C(=O)CCn2cccn2)C[C@H]1c1ccncc1
InChIInChI=1S/C17H22N4O2/c1-23-13-15-11-20(12-16(15)14-3-7-18-8-4-14)17(22)5-10-21-9-2-6-19-21/h2-4,6-9,15-16H,5,10-13H2,1H3/t15-,16-/m0/s1
InChIKeyMVWINVOYGARZDL-HOTGVXAUSA-N
XLogP1.56
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl}-3-(pyridin-4-yl)propan-1-one
CID 53619245
1-[2-[(3,5-Dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 53623529
1-[2-[(4-Methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 53624783
N-methyl-5-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 72940772
2-Methyl-1-(4-{[2-methyl-5-(pyridin-4-YL)pyrazol-3-YL]methyl}piperazin-1-YL)propan-1-one
CID 92553068
(4R,4aS,7aS)-4-methoxy-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97420799
(4S,4aS,7aS)-4-methoxy-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421684
(4S,4aS,7aS)-4-methoxy-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421708
(3aR,6aR)-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422306
(5R,9R)-9-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471750
(5R,9R)-9-methyl-7-(oxan-4-ylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471762
4-[1-(1-Methylpyrazole-4-carbonyl)piperidin-3-YL]pyridine
CID 110258824

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one (CID 110202679) is 1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is COC[C@@H]1CN(C(=O)CCn2cccn2)C[C@H]1c1ccncc1.
What is the InChIKey of 1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
The InChIKey is MVWINVOYGARZDL-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-23-13-15-11-20(12-16(15)14-3-7-18-8-4-14)17(22)5-10-21-9-2-6-19-21/h2-4,6-9,15-16H,5,10-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one?
1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one has a molecular weight of 314.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 110202679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).