3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid

C12H19N3O4S — CID 79850299

IUPAC3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(C)CCS(C)(=O)=O)c1C=CC(=O)O
InChIInChI=1S/C12H19N3O4S/c1-9-10(5-6-11(16)17)12(15(3)13-9)14(2)7-8-20(4,18)19/h5-6H,7-8H2,1-4H3,(H,16,17)
InChIKeyNBGBRWRXGNHYIX-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.31
Rot. Bonds6

About 3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid

3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid (PubChem CID 79850299) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
PubChem CID79850299
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(C)CCS(C)(=O)=O)c1C=CC(=O)O
InChIInChI=1S/C12H19N3O4S/c1-9-10(5-6-11(16)17)12(15(3)13-9)14(2)7-8-20(4,18)19/h5-6H,7-8H2,1-4H3,(H,16,17)
InChIKeyNBGBRWRXGNHYIX-UHFFFAOYSA-N
XLogP0.31
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid (CID 79850299) is 3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N(C)CCS(C)(=O)=O)c1C=CC(=O)O.
What is the InChIKey of 3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is NBGBRWRXGNHYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9-10(5-6-11(16)17)12(15(3)13-9)14(2)7-8-20(4,18)19/h5-6H,7-8H2,1-4H3,(H,16,17).
What are the key properties of 3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 301.37 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-5-[methyl(2-methylsulfonylethyl)amino]pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 79850299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).