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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Related Compounds

(E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 60891021
3-[5-[Ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76912645
3-[5-[Cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 76912667
3-[1,3-Dimethyl-5-[propyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 76912674
3-[1,3-Dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 76912679
3-[1,3-Dimethyl-5-[methyl(3,3,3-trifluoropropyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 77073239
(E)-3-[5-[2,2-difluoroethyl(methyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 116316103
(E)-3-[5-[bis(prop-2-enyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 29018541
(E)-3-[1,3-dimethyl-5-(4-methylpiperidin-1-yl)pyrazol-4-yl]prop-2-enoic acid
CID 29018575
(E)-3-(1,3-dimethyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enoic acid
CID 29018587
(E)-3-[5-(diethylamino)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 29018605
(E)-3-[1,3-dimethyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]prop-2-enoic acid
CID 29018642

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).