methyl 3-(4-chloropyrazol-1-yl)propanoate

C7H9ClN2O2 — CID 7017157

IUPACmethyl 3-(4-chloropyrazol-1-yl)propanoate
SMILESCOC(=O)CCn1cc(Cl)cn1
InChIInChI=1S/C7H9ClN2O2/c1-12-7(11)2-3-10-5-6(8)4-9-10/h4-5H,2-3H2,1H3
InChIKeyOJIXEXUWYXURFR-UHFFFAOYSA-N
MW188.61 g/mol
LogP1.10
Rot. Bonds3

About methyl 3-(4-chloropyrazol-1-yl)propanoate

methyl 3-(4-chloropyrazol-1-yl)propanoate (PubChem CID 7017157) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is methyl 3-(4-chloropyrazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloropyrazol-1-yl)propanoate
PubChem CID7017157
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Namemethyl 3-(4-chloropyrazol-1-yl)propanoate
SMILESCOC(=O)CCn1cc(Cl)cn1
InChIInChI=1S/C7H9ClN2O2/c1-12-7(11)2-3-10-5-6(8)4-9-10/h4-5H,2-3H2,1H3
InChIKeyOJIXEXUWYXURFR-UHFFFAOYSA-N
XLogP1.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloropyrazol-1-yl)propanoate?
The IUPAC name of methyl 3-(4-chloropyrazol-1-yl)propanoate (CID 7017157) is methyl 3-(4-chloropyrazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4-chloropyrazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(4-chloropyrazol-1-yl)propanoate is COC(=O)CCn1cc(Cl)cn1.
What is the InChIKey of methyl 3-(4-chloropyrazol-1-yl)propanoate?
The InChIKey is OJIXEXUWYXURFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-12-7(11)2-3-10-5-6(8)4-9-10/h4-5H,2-3H2,1H3.
What are the key properties of methyl 3-(4-chloropyrazol-1-yl)propanoate?
methyl 3-(4-chloropyrazol-1-yl)propanoate has a molecular weight of 188.61 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloropyrazol-1-yl)propanoate is sourced from PubChem (CID 7017157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).