3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

C15H18N2O2S — CID 76918280

IUPAC3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCc1c(C)nn(Cc2sccc2C=CC(=O)O)c1C
InChIInChI=1S/C15H18N2O2S/c1-4-13-10(2)16-17(11(13)3)9-14-12(7-8-20-14)5-6-15(18)19/h5-8H,4,9H2,1-3H3,(H,18,19)
InChIKeyCPLXBGHYUIJPCY-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.27
Rot. Bonds5

About 3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918280) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918280
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCc1c(C)nn(Cc2sccc2C=CC(=O)O)c1C
InChIInChI=1S/C15H18N2O2S/c1-4-13-10(2)16-17(11(13)3)9-14-12(7-8-20-14)5-6-15(18)19/h5-8H,4,9H2,1-3H3,(H,18,19)
InChIKeyCPLXBGHYUIJPCY-UHFFFAOYSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid (CID 76918280) is 3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is CCc1c(C)nn(Cc2sccc2C=CC(=O)O)c1C.
What is the InChIKey of 3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is CPLXBGHYUIJPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-4-13-10(2)16-17(11(13)3)9-14-12(7-8-20-14)5-6-15(18)19/h5-8H,4,9H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 290.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).