(5-chloro-1-methylpyrazol-4-yl) acetate

C6H7ClN2O2 — CID 174690974

IUPAC(5-chloro-1-methylpyrazol-4-yl) acetate
SMILESCC(=O)Oc1cnn(C)c1Cl
InChIInChI=1S/C6H7ClN2O2/c1-4(10)11-5-3-8-9(2)6(5)7/h3H,1-2H3
InChIKeyVXYILGUJZSLDFU-UHFFFAOYSA-N
MW174.59 g/mol
LogP1.00
Rot. Bonds1

About (5-chloro-1-methylpyrazol-4-yl) acetate

(5-chloro-1-methylpyrazol-4-yl) acetate (PubChem CID 174690974) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is (5-chloro-1-methylpyrazol-4-yl) acetate.

Molecular Properties

Compound Name(5-chloro-1-methylpyrazol-4-yl) acetate
PubChem CID174690974
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Name(5-chloro-1-methylpyrazol-4-yl) acetate
SMILESCC(=O)Oc1cnn(C)c1Cl
InChIInChI=1S/C6H7ClN2O2/c1-4(10)11-5-3-8-9(2)6(5)7/h3H,1-2H3
InChIKeyVXYILGUJZSLDFU-UHFFFAOYSA-N
XLogP1.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-methylpyrazol-4-yl) acetate?
The IUPAC name of (5-chloro-1-methylpyrazol-4-yl) acetate (CID 174690974) is (5-chloro-1-methylpyrazol-4-yl) acetate.
What is the SMILES notation for (5-chloro-1-methylpyrazol-4-yl) acetate?
The canonical SMILES for (5-chloro-1-methylpyrazol-4-yl) acetate is CC(=O)Oc1cnn(C)c1Cl.
What is the InChIKey of (5-chloro-1-methylpyrazol-4-yl) acetate?
The InChIKey is VXYILGUJZSLDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2/c1-4(10)11-5-3-8-9(2)6(5)7/h3H,1-2H3.
What are the key properties of (5-chloro-1-methylpyrazol-4-yl) acetate?
(5-chloro-1-methylpyrazol-4-yl) acetate has a molecular weight of 174.59 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-methylpyrazol-4-yl) acetate is sourced from PubChem (CID 174690974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).