2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone

C13H21N3O3 — CID 91777202

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCCO[C@H]1CN(C(=O)Cc2c(C)n[nH]c2C)C[C@@H]1O
InChIInChI=1S/C13H21N3O3/c1-4-19-12-7-16(6-11(12)17)13(18)5-10-8(2)14-15-9(10)3/h11-12,17H,4-7H2,1-3H3,(H,14,15)/t11-,12-/m0/s1
InChIKeyMPKISOKGSWVYPN-RYUDHWBXSA-N
MW267.33 g/mol
LogP0.18
Rot. Bonds4

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 91777202) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone
PubChem CID91777202
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCCO[C@H]1CN(C(=O)Cc2c(C)n[nH]c2C)C[C@@H]1O
InChIInChI=1S/C13H21N3O3/c1-4-19-12-7-16(6-11(12)17)13(18)5-10-8(2)14-15-9(10)3/h11-12,17H,4-7H2,1-3H3,(H,14,15)/t11-,12-/m0/s1
InChIKeyMPKISOKGSWVYPN-RYUDHWBXSA-N
XLogP0.18
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone (CID 91777202) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone is CCO[C@H]1CN(C(=O)Cc2c(C)n[nH]c2C)C[C@@H]1O.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is MPKISOKGSWVYPN-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-19-12-7-16(6-11(12)17)13(18)5-10-8(2)14-15-9(10)3/h11-12,17H,4-7H2,1-3H3,(H,14,15)/t11-,12-/m0/s1.
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 267.33 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 91777202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).