1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

C16H17N3O3 — CID 124961819

IUPAC1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1cn[nH]c1[C@@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H17N3O3/c1-10-7-17-18-15(10)12-4-5-19(8-12)16(20)11-2-3-13-14(6-11)22-9-21-13/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyHEJDAYGCASNNSK-GFCCVEGCSA-N
MW299.33 g/mol
LogP2.08
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 124961819) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID124961819
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCc1cn[nH]c1[C@@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H17N3O3/c1-10-7-17-18-15(10)12-4-5-19(8-12)16(20)11-2-3-13-14(6-11)22-9-21-13/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyHEJDAYGCASNNSK-GFCCVEGCSA-N
XLogP2.08
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-difluorophenyl)-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124977219
1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 127246578
1,3-benzodioxol-5-yl-[4-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 16670110
1,3-benzodioxol-5-yl-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125025134
2H-chromen-3-yl-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124974332
[4-[(dimethylamino)methyl]phenyl]-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 124945852
3-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 95845426
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
1,3-benzodioxol-5-yl-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 71837275
1,3-benzodioxol-5-yl-[4-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 124985003
[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110618204
1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 124891027

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone (CID 124961819) is 1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is Cc1cn[nH]c1[C@@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HEJDAYGCASNNSK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-10-7-17-18-15(10)12-4-5-19(8-12)16(20)11-2-3-13-14(6-11)22-9-21-13/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 299.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124961819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).