2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid

C11H17N3O2S — CID 112669889

IUPAC2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid
SMILESCCc1nn(C)cc1C1NC(C(=O)O)CCS1
InChIInChI=1S/C11H17N3O2S/c1-3-8-7(6-14(2)13-8)10-12-9(11(15)16)4-5-17-10/h6,9-10,12H,3-5H2,1-2H3,(H,15,16)
InChIKeyGFFDHCHZWJNZCF-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.16
Rot. Bonds3

About 2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid

2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid (PubChem CID 112669889) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid
PubChem CID112669889
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid
SMILESCCc1nn(C)cc1C1NC(C(=O)O)CCS1
InChIInChI=1S/C11H17N3O2S/c1-3-8-7(6-14(2)13-8)10-12-9(11(15)16)4-5-17-10/h6,9-10,12H,3-5H2,1-2H3,(H,15,16)
InChIKeyGFFDHCHZWJNZCF-UHFFFAOYSA-N
XLogP1.16
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid
CID 55067394
2-(4-ethylphenyl)-1,3-thiazinane-4-carboxylic acid
CID 54933770
1-cyclopropyl-2-(3-ethyl-1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 115990908
2-phenyl-1,3-thiazinane-4-carboxylic acid
CID 60919404
5-(3-ethyl-1-methylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 112671694
(2R,4S)-2-(1-ethyl-3-methylpyrazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 51673907
2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid
CID 60920769
2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid
CID 54932533
[1-(aminomethyl)-2-(3-ethyl-1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 112671144
2-(5-bromothiophen-3-yl)-1,3-thiazinane-4-carboxylic acid
CID 130524716
2-(1-methylimidazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 126985113
3-(4-cyclopropyl-1-methylpyrazol-3-yl)propanoic acid
CID 105422903

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid (CID 112669889) is 2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid is CCc1nn(C)cc1C1NC(C(=O)O)CCS1.
What is the InChIKey of 2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid?
The InChIKey is GFFDHCHZWJNZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-8-7(6-14(2)13-8)10-12-9(11(15)16)4-5-17-10/h6,9-10,12H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid?
2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1-methylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 112669889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).