1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone

C18H22N4O4 — CID 167750094

IUPAC1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone
SMILESCO[C@H]1C[C@@H](Cn2ccc(N)n2)N(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H22N4O4/c1-24-14-8-13(9-21-5-4-17(19)20-21)22(10-14)18(23)7-12-2-3-15-16(6-12)26-11-25-15/h2-6,13-14H,7-11H2,1H3,(H2,19,20)/t13-,14-/m0/s1
InChIKeyRKQADBVCIXVRIC-KBPBESRZSA-N
MW358.40 g/mol
LogP1.05
Rot. Bonds5

About 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone

1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone (PubChem CID 167750094) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone
PubChem CID167750094
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone
SMILESCO[C@H]1C[C@@H](Cn2ccc(N)n2)N(C(=O)Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H22N4O4/c1-24-14-8-13(9-21-5-4-17(19)20-21)22(10-14)18(23)7-12-2-3-15-16(6-12)26-11-25-15/h2-6,13-14H,7-11H2,1H3,(H2,19,20)/t13-,14-/m0/s1
InChIKeyRKQADBVCIXVRIC-KBPBESRZSA-N
XLogP1.05
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 167924687
[(2S,4R)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(7-fluoro-1-benzofuran-2-yl)methanone
CID 154788739
[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-(2,3-dihydro-1H-indol-5-yl)methanone
CID 154767975
(2S,4S)-4-amino-1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
CID 56702984
(2S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-1-methylpiperazine-2-carboxylic acid
CID 95210415
2-(1,3-benzodioxol-5-yl)-1-[(8R)-3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 97421857
2-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-methoxy-4-(2H-triazol-4-yl)pyrrolidin-1-yl]ethanone
CID 167853433
2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone
CID 157020130
(2S,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methoxypyrrolidine-2-carboxamide
CID 128980039
2-(1,3-benzodioxol-5-yl)-1-[(3S,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 97419807
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 128984890
6-[2-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
CID 128984479

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone (CID 167750094) is 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone is CO[C@H]1C[C@@H](Cn2ccc(N)n2)N(C(=O)Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone?
The InChIKey is RKQADBVCIXVRIC-KBPBESRZSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-24-14-8-13(9-21-5-4-17(19)20-21)22(10-14)18(23)7-12-2-3-15-16(6-12)26-11-25-15/h2-6,13-14H,7-11H2,1H3,(H2,19,20)/t13-,14-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone?
1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone has a molecular weight of 358.40 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-[(3-aminopyrazol-1-yl)methyl]-4-methoxypyrrolidin-1-yl]-2-(1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 167750094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).