ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate

C10H15ClN2O3 — CID 82776989

IUPACethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1cc(Cl)c(C)n1
InChIInChI=1S/C10H15ClN2O3/c1-3-16-10(15)4-8(14)5-13-6-9(11)7(2)12-13/h6,8,14H,3-5H2,1-2H3
InChIKeyCOKGNJYIGBIENW-UHFFFAOYSA-N
MW246.69 g/mol
LogP1.16
Rot. Bonds5

About ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate

ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate (PubChem CID 82776989) has the molecular formula C10H15ClN2O3 and a molecular weight of 246.69 g/mol. Its IUPAC name is ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate
PubChem CID82776989
Molecular FormulaC10H15ClN2O3
Molecular Weight246.69 g/mol
Exact Mass246.08
IUPAC Nameethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1cc(Cl)c(C)n1
InChIInChI=1S/C10H15ClN2O3/c1-3-16-10(15)4-8(14)5-13-6-9(11)7(2)12-13/h6,8,14H,3-5H2,1-2H3
InChIKeyCOKGNJYIGBIENW-UHFFFAOYSA-N
XLogP1.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate (CID 82776989) is ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate is CCOC(=O)CC(O)Cn1cc(Cl)c(C)n1.
What is the InChIKey of ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate?
The InChIKey is COKGNJYIGBIENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O3/c1-3-16-10(15)4-8(14)5-13-6-9(11)7(2)12-13/h6,8,14H,3-5H2,1-2H3.
What are the key properties of ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate?
ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate has a molecular weight of 246.69 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-3-methylpyrazol-1-yl)-3-hydroxybutanoate is sourced from PubChem (CID 82776989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).