ethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate

C21H16ClN7O2 — CID 137431079

IUPACethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N
InChIInChI=1S/C21H16ClN7O2/c1-3-31-21(30)27-20-16(11-23)25-18(19(26-20)15-6-8-29(2)28-15)13-9-12-5-4-7-24-17(12)14(22)10-13/h4-10H,3H2,1-2H3,(H,26,27,30)
InChIKeyQTYAJSVNNYNZND-UHFFFAOYSA-N
MW433.86 g/mol
LogP4.19
Rot. Bonds4

About ethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate

ethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (PubChem CID 137431079) has the molecular formula C21H16ClN7O2 and a molecular weight of 433.86 g/mol. Its IUPAC name is ethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
PubChem CID137431079
Molecular FormulaC21H16ClN7O2
Molecular Weight433.86 g/mol
Exact Mass433.11
IUPAC Nameethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCCOC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N
InChIInChI=1S/C21H16ClN7O2/c1-3-31-21(30)27-20-16(11-23)25-18(19(26-20)15-6-8-29(2)28-15)13-9-12-5-4-7-24-17(12)14(22)10-13/h4-10H,3H2,1-2H3,(H,26,27,30)
InChIKeyQTYAJSVNNYNZND-UHFFFAOYSA-N
XLogP4.19
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The IUPAC name of ethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (CID 137431079) is ethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is CCOC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N.
What is the InChIKey of ethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The InChIKey is QTYAJSVNNYNZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7O2/c1-3-31-21(30)27-20-16(11-23)25-18(19(26-20)15-6-8-29(2)28-15)13-9-12-5-4-7-24-17(12)14(22)10-13/h4-10H,3H2,1-2H3,(H,26,27,30).
What are the key properties of ethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
ethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate has a molecular weight of 433.86 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 137431079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).