5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid

C10H13N3O5S — CID 116630382

IUPAC5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H13N3O5S/c1-10(2)9(16)13(19(10,17)18)5-7-6(8(14)15)4-11-12(7)3/h4H,5H2,1-3H3,(H,14,15)
InChIKeyHGQCUTDXWCQYEY-UHFFFAOYSA-N
MW287.30 g/mol
LogP-0.43
Rot. Bonds3

About 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630382) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630382
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H13N3O5S/c1-10(2)9(16)13(19(10,17)18)5-7-6(8(14)15)4-11-12(7)3/h4H,5H2,1-3H3,(H,14,15)
InChIKeyHGQCUTDXWCQYEY-UHFFFAOYSA-N
XLogP-0.43
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630352
1-methyl-5-[[(1-methylcyclopentyl)amino]methyl]pyrazole-4-carboxylic acid
CID 116630924
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103356638
1-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630146
1-methyl-5-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyrazole-4-carboxylic acid
CID 116632467
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
1-methyl-5-[(4-methylpyrazol-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630240
5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 106190175
5-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631118
5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631574
1-methyl-5-[(2,3,5-trimethylpiperidin-1-yl)methyl]pyrazole-4-carboxylic acid
CID 114593998

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630382) is 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is HGQCUTDXWCQYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-10(2)9(16)13(19(10,17)18)5-7-6(8(14)15)4-11-12(7)3/h4H,5H2,1-3H3,(H,14,15).
What are the key properties of 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 287.30 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).