ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate

C17H12ClFN4O2 — CID 134178573

IUPACethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C#N
InChIInChI=1S/C17H12ClFN4O2/c1-2-25-17(24)13-8-22-23(15(13)6-20)9-10-3-11-5-12(18)7-21-16(11)14(19)4-10/h3-5,7-8H,2,9H2,1H3
InChIKeyKAWWPPCUQOCYHS-UHFFFAOYSA-N
MW358.76 g/mol
LogP3.32
Rot. Bonds4

About ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate

ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate (PubChem CID 134178573) has the molecular formula C17H12ClFN4O2 and a molecular weight of 358.76 g/mol. Its IUPAC name is ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate
PubChem CID134178573
Molecular FormulaC17H12ClFN4O2
Molecular Weight358.76 g/mol
Exact Mass358.06
IUPAC Nameethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C#N
InChIInChI=1S/C17H12ClFN4O2/c1-2-25-17(24)13-8-22-23(15(13)6-20)9-10-3-11-5-12(18)7-21-16(11)14(19)4-10/h3-5,7-8H,2,9H2,1H3
InChIKeyKAWWPPCUQOCYHS-UHFFFAOYSA-N
XLogP3.32
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 53597840
CID 53597840
CID 134177980
CID 134177980
CID 134178032
CID 134178032
CID 134178044
CID 134178044
CID 134178069
CID 134178069
CID 134178109
CID 134178109
CID 134178270
CID 134178270
CID 134178284
CID 134178284
CID 134178285
CID 134178285
CID 134178286
CID 134178286
CID 134178576
CID 134178576
CID 134178579
CID 134178579

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate (CID 134178573) is ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2cc(F)c3ncc(Cl)cc3c2)c1C#N.
What is the InChIKey of ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate?
The InChIKey is KAWWPPCUQOCYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O2/c1-2-25-17(24)13-8-22-23(15(13)6-20)9-10-3-11-5-12(18)7-21-16(11)14(19)4-10/h3-5,7-8H,2,9H2,1H3.
What are the key properties of ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate?
ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate has a molecular weight of 358.76 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-5-cyanopyrazole-4-carboxylate is sourced from PubChem (CID 134178573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).