2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid

C12H17N3O3S — CID 113263241

IUPAC2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCc1nn(C)cc1C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C12H17N3O3S/c1-8-10(6-14(2)13-8)12(18)15-3-4-19-7-9(15)5-11(16)17/h6,9H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyBKTGWQDPJKCEIV-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.76
Rot. Bonds3

About 2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 113263241) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID113263241
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCc1nn(C)cc1C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C12H17N3O3S/c1-8-10(6-14(2)13-8)12(18)15-3-4-19-7-9(15)5-11(16)17/h6,9H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyBKTGWQDPJKCEIV-UHFFFAOYSA-N
XLogP0.76
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-dimethylpyrazole-4-carbonyl)morpholin-3-yl]acetic acid
CID 102801314
2-[4-(2-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103790667
2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445236
2-[4-(2-methoxy-5-methylbenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445043
2-[4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520647
2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 120520554
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400
2-[4-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210951
2-[4-[(1-methylpyrazol-4-yl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445704
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 106500352
3-[(2S)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 124677189

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid (CID 113263241) is 2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid is Cc1nn(C)cc1C(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is BKTGWQDPJKCEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8-10(6-14(2)13-8)12(18)15-3-4-19-7-9(15)5-11(16)17/h6,9H,3-5,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dimethylpyrazole-4-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 113263241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).