ethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate

C9H13N3O3 — CID 171904739

IUPACethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C)c(N=O)c1C
InChIInChI=1S/C9H13N3O3/c1-4-15-8(13)5-12-7(3)9(11-14)6(2)10-12/h4-5H2,1-3H3
InChIKeyNOBDWJGACHIQGP-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.46
Rot. Bonds4

About ethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate

ethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate (PubChem CID 171904739) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate
PubChem CID171904739
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate
SMILESCCOC(=O)Cn1nc(C)c(N=O)c1C
InChIInChI=1S/C9H13N3O3/c1-4-15-8(13)5-12-7(3)9(11-14)6(2)10-12/h4-5H2,1-3H3
InChIKeyNOBDWJGACHIQGP-UHFFFAOYSA-N
XLogP1.46
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate?
The IUPAC name of ethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate (CID 171904739) is ethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate is CCOC(=O)Cn1nc(C)c(N=O)c1C.
What is the InChIKey of ethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate?
The InChIKey is NOBDWJGACHIQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-4-15-8(13)5-12-7(3)9(11-14)6(2)10-12/h4-5H2,1-3H3.
What are the key properties of ethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate?
ethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate has a molecular weight of 211.22 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethyl-4-nitrosopyrazol-1-yl)acetate is sourced from PubChem (CID 171904739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).