ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate

C17H13ClN4O2 — CID 134178499

IUPACethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C17H13ClN4O2/c1-2-24-17(23)14-10-22(21-16(14)7-19)9-11-3-4-15-12(5-11)6-13(18)8-20-15/h3-6,8,10H,2,9H2,1H3
InChIKeyFFGITMDSWLHXFW-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.18
Rot. Bonds4

About ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate

ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate (PubChem CID 134178499) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate
PubChem CID134178499
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Nameethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N
InChIInChI=1S/C17H13ClN4O2/c1-2-24-17(23)14-10-22(21-16(14)7-19)9-11-3-4-15-12(5-11)6-13(18)8-20-15/h3-6,8,10H,2,9H2,1H3
InChIKeyFFGITMDSWLHXFW-UHFFFAOYSA-N
XLogP3.18
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate (CID 134178499) is ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C#N.
What is the InChIKey of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate?
The InChIKey is FFGITMDSWLHXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c1-2-24-17(23)14-10-22(21-16(14)7-19)9-11-3-4-15-12(5-11)6-13(18)8-20-15/h3-6,8,10H,2,9H2,1H3.
What are the key properties of ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate?
ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate has a molecular weight of 340.77 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate is sourced from PubChem (CID 134178499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).