(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone

C12H18ClN3O3 — CID 91793910

IUPAC(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
SMILESCCO[C@H]1CN(C(=O)c2nn(C)c(C)c2Cl)C[C@@H]1O
InChIInChI=1S/C12H18ClN3O3/c1-4-19-9-6-16(5-8(9)17)12(18)11-10(13)7(2)15(3)14-11/h8-9,17H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyLKPJOQCBHDBZNY-IUCAKERBSA-N
MW287.75 g/mol
LogP0.60
Rot. Bonds3

About (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone

(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone (PubChem CID 91793910) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
PubChem CID91793910
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone
SMILESCCO[C@H]1CN(C(=O)c2nn(C)c(C)c2Cl)C[C@@H]1O
InChIInChI=1S/C12H18ClN3O3/c1-4-19-9-6-16(5-8(9)17)12(18)11-10(13)7(2)15(3)14-11/h8-9,17H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyLKPJOQCBHDBZNY-IUCAKERBSA-N
XLogP0.60
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Chloro-1,5-dimethylpyrazol-3-yl)-pyrrolidin-1-ylmethanone
CID 841673
(4-Chloro-2,5-dimethylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 1236013
{(3R*,4R*)-1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol
CID 70715783
(3S)-4-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-ethylmorpholine
CID 70772303
4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 125175890
(4-Chloro-1,3-dimethylpyrazol-5-yl)-(3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 171359420
[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl](2,6-dimethylmorpholin-4-yl)methanone
CID 4768747
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 25904647
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 40440101
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 40440102
1-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}azetidin-3-ol
CID 74231360
rac-(3R,4R)-1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-fluoropyrrolidin-3-ol
CID 131917337

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone (CID 91793910) is (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone is CCO[C@H]1CN(C(=O)c2nn(C)c(C)c2Cl)C[C@@H]1O.
What is the InChIKey of (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is LKPJOQCBHDBZNY-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-4-19-9-6-16(5-8(9)17)12(18)11-10(13)7(2)15(3)14-11/h8-9,17H,4-6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone?
(4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 287.75 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,5-dimethylpyrazol-3-yl)-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 91793910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).