ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate

C12H19N3O4 — CID 82778571

IUPACethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1ccc(C(=O)N(C)C)n1
InChIInChI=1S/C12H19N3O4/c1-4-19-11(17)7-9(16)8-15-6-5-10(13-15)12(18)14(2)3/h5-6,9,16H,4,7-8H2,1-3H3
InChIKeyWFLWSJPZECGGRX-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.10
Rot. Bonds6

About ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate

ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate (PubChem CID 82778571) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate
PubChem CID82778571
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nameethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1ccc(C(=O)N(C)C)n1
InChIInChI=1S/C12H19N3O4/c1-4-19-11(17)7-9(16)8-15-6-5-10(13-15)12(18)14(2)3/h5-6,9,16H,4,7-8H2,1-3H3
InChIKeyWFLWSJPZECGGRX-UHFFFAOYSA-N
XLogP-0.10
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate (CID 82778571) is ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate is CCOC(=O)CC(O)Cn1ccc(C(=O)N(C)C)n1.
What is the InChIKey of ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate?
The InChIKey is WFLWSJPZECGGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-4-19-11(17)7-9(16)8-15-6-5-10(13-15)12(18)14(2)3/h5-6,9,16H,4,7-8H2,1-3H3.
What are the key properties of ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate?
ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate has a molecular weight of 269.30 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(dimethylcarbamoyl)pyrazol-1-yl]-3-hydroxybutanoate is sourced from PubChem (CID 82778571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).