2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone

C10H16N4O3 — CID 107220716

IUPAC2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(C(N)C(=O)N2C[C@@H](O)[C@@H](O)C2)cn1
InChIInChI=1S/C10H16N4O3/c1-13-3-6(2-12-13)9(11)10(17)14-4-7(15)8(16)5-14/h2-3,7-9,15-16H,4-5,11H2,1H3/t7-,8+,9?
InChIKeyAVNLLKCPVGKIGU-JVHMLUBASA-N
MW240.26 g/mol
LogP-2.02
Rot. Bonds2

About 2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone

2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 107220716) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID107220716
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(C(N)C(=O)N2C[C@@H](O)[C@@H](O)C2)cn1
InChIInChI=1S/C10H16N4O3/c1-13-3-6(2-12-13)9(11)10(17)14-4-7(15)8(16)5-14/h2-3,7-9,15-16H,4-5,11H2,1H3/t7-,8+,9?
InChIKeyAVNLLKCPVGKIGU-JVHMLUBASA-N
XLogP-2.02
TPSA104.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-amino-2-(1-methylpyrazol-4-yl)acetyl]azetidin-3-yl]acetic acid
CID 115290799
2-amino-1-(4-methylpiperidin-1-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 115289498
2-amino-1-(4-tert-butylpiperidin-1-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 115290579
(3S)-1-[2-amino-2-(1-methylpyrazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 115291008
2-amino-1-(4,4-diethylpiperidin-1-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 115290675
2-amino-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 115290639
2-amino-1-(4-ethyl-4-methylpiperidin-1-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 115290674
3-[1-[2-amino-2-(1-methylpyrazol-4-yl)acetyl]piperidin-4-yl]propanoic acid
CID 115290589
2-amino-2-(1-methylpyrazol-4-yl)-1-(3-methylthiomorpholin-4-yl)ethanone
CID 115290754
2-amino-1-cyclobutyl-2-(1-methylpyrazol-4-yl)ethanone
CID 116605038
propan-2-yl 2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 115288979
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone (CID 107220716) is 2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone is Cn1cc(C(N)C(=O)N2C[C@@H](O)[C@@H](O)C2)cn1.
What is the InChIKey of 2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is AVNLLKCPVGKIGU-JVHMLUBASA-N. The full InChI is InChI=1S/C10H16N4O3/c1-13-3-6(2-12-13)9(11)10(17)14-4-7(15)8(16)5-14/h2-3,7-9,15-16H,4-5,11H2,1H3/t7-,8+,9?.
What are the key properties of 2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone?
2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 240.26 g/mol, XLogP of -2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 107220716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).