ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate

C12H12N6O2 — CID 155907503

IUPACethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ncnc(N)c2C#N)cn1
InChIInChI=1S/C12H12N6O2/c1-2-20-10(19)6-18-5-8(4-17-18)11-9(3-13)12(14)16-7-15-11/h4-5,7H,2,6H2,1H3,(H2,14,15,16)
InChIKeyPNBCCOMJHGKSBL-UHFFFAOYSA-N
MW272.27 g/mol
LogP0.36
Rot. Bonds4

About ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate

ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate (PubChem CID 155907503) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate
PubChem CID155907503
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Nameethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(-c2ncnc(N)c2C#N)cn1
InChIInChI=1S/C12H12N6O2/c1-2-20-10(19)6-18-5-8(4-17-18)11-9(3-13)12(14)16-7-15-11/h4-5,7H,2,6H2,1H3,(H2,14,15,16)
InChIKeyPNBCCOMJHGKSBL-UHFFFAOYSA-N
XLogP0.36
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate (CID 155907503) is ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2ncnc(N)c2C#N)cn1.
What is the InChIKey of ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate?
The InChIKey is PNBCCOMJHGKSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-2-20-10(19)6-18-5-8(4-17-18)11-9(3-13)12(14)16-7-15-11/h4-5,7H,2,6H2,1H3,(H2,14,15,16).
What are the key properties of ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate?
ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate has a molecular weight of 272.27 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-amino-5-cyanopyrimidin-4-yl)pyrazol-1-yl]acetate is sourced from PubChem (CID 155907503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).