1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C19H25N3O3 — CID 132764594

IUPAC1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCc1ccccc1OCC1(O)CCN(C(=O)CCc2cnn(C)c2)C1
InChIInChI=1S/C19H25N3O3/c1-15-5-3-4-6-17(15)25-14-19(24)9-10-22(13-19)18(23)8-7-16-11-20-21(2)12-16/h3-6,11-12,24H,7-10,13-14H2,1-2H3
InChIKeyJUQAZDVJYNHBCI-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.70
Rot. Bonds6

About 1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 132764594) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID132764594
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCc1ccccc1OCC1(O)CCN(C(=O)CCc2cnn(C)c2)C1
InChIInChI=1S/C19H25N3O3/c1-15-5-3-4-6-17(15)25-14-19(24)9-10-22(13-19)18(23)8-7-16-11-20-21(2)12-16/h3-6,11-12,24H,7-10,13-14H2,1-2H3
InChIKeyJUQAZDVJYNHBCI-UHFFFAOYSA-N
XLogP1.70
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-hydroxy-3-[(3-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 132764596
1-[3-hydroxy-3-[(4-methylphenoxy)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 132765130
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]ethanone
CID 132764607
1-[6-hydroxy-6-[(2-methylphenoxy)methyl]-1,4-oxazepan-4-yl]-3-imidazol-1-ylpropan-1-one
CID 132765216
2-benzyl-8-[3-(1-methylpyrazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72847524
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
CID 155991385
2-[3-[(3-chlorophenoxy)methyl]-1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-3-yl]acetamide
CID 110079431
1-[4-[(3-chlorophenoxy)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 110079760
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 47062111
(5R)-7-(cyclobutylmethyl)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 26404662
4-[(3,4-dimethylphenoxy)methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-ol
CID 171700422

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 132764594) is 1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is Cc1ccccc1OCC1(O)CCN(C(=O)CCc2cnn(C)c2)C1.
What is the InChIKey of 1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is JUQAZDVJYNHBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-15-5-3-4-6-17(15)25-14-19(24)9-10-22(13-19)18(23)8-7-16-11-20-21(2)12-16/h3-6,11-12,24H,7-10,13-14H2,1-2H3.
What are the key properties of 1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 343.43 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 132764594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).