ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid

C18H28N4O4 — CID 158234927

IUPACethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid
SMILES[2H]C([2H])([2H])n1nc(CCC)cc1C(=O)O.[2H]C([2H])([2H])n1nc(CCC)cc1C(=O)OCC
InChIInChI=1S/C10H16N2O2.C8H12N2O2/c1-4-6-8-7-9(12(3)11-8)10(13)14-5-2;1-3-4-6-5-7(8(11)12)10(2)9-6/h7H,4-6H2,1-3H3;5H,3-4H2,1-2H3,(H,11,12)/i3D3;2D3
InChIKeyGEVOGAOVTKNWEN-WXMGHULKSA-N
MW370.48 g/mol
LogP2.62
Rot. Bonds9

About ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid

ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid (PubChem CID 158234927) has the molecular formula C18H28N4O4 and a molecular weight of 370.48 g/mol. Its IUPAC name is ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Nameethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid
PubChem CID158234927
Molecular FormulaC18H28N4O4
Molecular Weight370.48 g/mol
Exact Mass370.25
IUPAC Nameethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid
SMILES[2H]C([2H])([2H])n1nc(CCC)cc1C(=O)O.[2H]C([2H])([2H])n1nc(CCC)cc1C(=O)OCC
InChIInChI=1S/C10H16N2O2.C8H12N2O2/c1-4-6-8-7-9(12(3)11-8)10(13)14-5-2;1-3-4-6-5-7(8(11)12)10(2)9-6/h7H,4-6H2,1-3H3;5H,3-4H2,1-2H3,(H,11,12)/i3D3;2D3
InChIKeyGEVOGAOVTKNWEN-WXMGHULKSA-N
XLogP2.62
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1-methyl-3-propylpyrazol-5-yl)ethanone
CID 58815494
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-propylpyrazole-5-carboxylate
CID 54089339
ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate
CID 70831964
(1-methyl-3-propylpyrazol-5-yl)urea
CID 130778456
1-prop-2-enyl-3-propylpyrazole-5-carboxylic acid
CID 82281782
2,3-dimethyl-5-propylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 104617825
1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxylic acid
CID 115093232
ethyl 3-(dimethylamino)-1-methylpyrazole-5-carboxylate
CID 14049154
tert-butyl N-[[5-carbamoyl-1-(trideuteriomethyl)pyrazol-3-yl]methyl]-N-methylcarbamate
CID 162703971
1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid
CID 117215995
ethyl 1-methyl-3-(3,5,6-trimethyl-2-pyridinyl)pyrazole-5-carboxylate
CID 59946948
ethyl 1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 4083925

Frequently Asked Questions

What is the IUPAC name of ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid?
The IUPAC name of ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid (CID 158234927) is ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid is [2H]C([2H])([2H])n1nc(CCC)cc1C(=O)O.[2H]C([2H])([2H])n1nc(CCC)cc1C(=O)OCC.
What is the InChIKey of ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid?
The InChIKey is GEVOGAOVTKNWEN-WXMGHULKSA-N. The full InChI is InChI=1S/C10H16N2O2.C8H12N2O2/c1-4-6-8-7-9(12(3)11-8)10(13)14-5-2;1-3-4-6-5-7(8(11)12)10(2)9-6/h7H,4-6H2,1-3H3;5H,3-4H2,1-2H3,(H,11,12)/i3D3;2D3.
What are the key properties of ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid?
ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid has a molecular weight of 370.48 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylate;3-propyl-1-(trideuteriomethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 158234927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).