1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

C19H23N3O3 — CID 95579710

IUPAC1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H23N3O3/c1-14-12-20-21(13-14)8-6-19(23)22-7-2-3-16(22)15-4-5-17-18(11-15)25-10-9-24-17/h4-5,11-13,16H,2-3,6-10H2,1H3/t16-/m1/s1
InChIKeyJPPPTODSEAUYCK-MRXNPFEDSA-N
MW341.41 g/mol
LogP2.72
Rot. Bonds4

About 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one

1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 95579710) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID95579710
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(CCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H23N3O3/c1-14-12-20-21(13-14)8-6-19(23)22-7-2-3-16(22)15-4-5-17-18(11-15)25-10-9-24-17/h4-5,11-13,16H,2-3,6-10H2,1H3/t16-/m1/s1
InChIKeyJPPPTODSEAUYCK-MRXNPFEDSA-N
XLogP2.72
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589847
2-chloro-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 4961580
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 41187766
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9405382
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 56813210
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 24576153
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one
CID 18130265
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 94112101
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
CID 46976170
3-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-8-methylquinazolin-4-one
CID 34467348
1-[(2R)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one
CID 95779656

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one (CID 95579710) is 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is Cc1cnn(CCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is JPPPTODSEAUYCK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-14-12-20-21(13-14)8-6-19(23)22-7-2-3-16(22)15-4-5-17-18(11-15)25-10-9-24-17/h4-5,11-13,16H,2-3,6-10H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one?
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 341.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 95579710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).