ethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate

C9H9ClN4O3 — CID 25247842

IUPACethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(Cn2cc(Cl)cn2)no1
InChIInChI=1S/C9H9ClN4O3/c1-2-16-9(15)8-12-7(13-17-8)5-14-4-6(10)3-11-14/h3-4H,2,5H2,1H3
InChIKeyZQZURJOHYUGTNA-UHFFFAOYSA-N
MW256.65 g/mol
LogP1.14
Rot. Bonds4

About ethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 25247842) has the molecular formula C9H9ClN4O3 and a molecular weight of 256.65 g/mol. Its IUPAC name is ethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID25247842
Molecular FormulaC9H9ClN4O3
Molecular Weight256.65 g/mol
Exact Mass256.04
IUPAC Nameethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(Cn2cc(Cl)cn2)no1
InChIInChI=1S/C9H9ClN4O3/c1-2-16-9(15)8-12-7(13-17-8)5-14-4-6(10)3-11-14/h3-4H,2,5H2,1H3
InChIKeyZQZURJOHYUGTNA-UHFFFAOYSA-N
XLogP1.14
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.65
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate (CID 25247842) is ethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(Cn2cc(Cl)cn2)no1.
What is the InChIKey of ethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is ZQZURJOHYUGTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O3/c1-2-16-9(15)8-12-7(13-17-8)5-14-4-6(10)3-11-14/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 256.65 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chloropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 25247842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).