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

C16H11ClN4O2 — CID 134178529

IUPACmethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C#N
InChIInChI=1S/C16H11ClN4O2/c1-23-16(22)15-12(6-18)9-21(20-15)8-10-2-3-14-11(4-10)5-13(17)7-19-14/h2-5,7,9H,8H2,1H3
InChIKeyMMFACUNXIZCIEA-UHFFFAOYSA-N
MW326.74 g/mol
LogP2.79
Rot. Bonds3

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

methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate (PubChem CID 134178529) has the molecular formula C16H11ClN4O2 and a molecular weight of 326.74 g/mol. Its IUPAC name is methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate
PubChem CID134178529
Molecular FormulaC16H11ClN4O2
Molecular Weight326.74 g/mol
Exact Mass326.06
IUPAC Namemethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C#N
InChIInChI=1S/C16H11ClN4O2/c1-23-16(22)15-12(6-18)9-21(20-15)8-10-2-3-14-11(4-10)5-13(17)7-19-14/h2-5,7,9H,8H2,1H3
InChIKeyMMFACUNXIZCIEA-UHFFFAOYSA-N
XLogP2.79
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-(2,4-dichlorophenyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrazole-3-carboxylate
CID 89663465
Ethyl 1-quinolin-4-yl-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 89663521
Methyl 4-amino-3-chloro-5-fluoro-6-(1-methylindazol-5-yl)pyridine-2-carboxylate
CID 90451069
Methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate
CID 118395894
2-[(3-Chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 134177814
Methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 134177815
Ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 134177980
Ethyl 3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxylate
CID 134178069
Ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-(fluoromethyl)pyrazole-4-carboxylate
CID 134178109
1-[(3-Chloroquinolin-6-yl)methyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 134178209
Methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 134178270
Ethyl 1-[(3-chloro-8-fluoroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylate
CID 134178284

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate (CID 134178529) is methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate is COC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C#N.
What is the InChIKey of methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate?
The InChIKey is MMFACUNXIZCIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O2/c1-23-16(22)15-12(6-18)9-21(20-15)8-10-2-3-14-11(4-10)5-13(17)7-19-14/h2-5,7,9H,8H2,1H3.
What are the key properties of methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate?
methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate has a molecular weight of 326.74 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-chloroquinolin-6-yl)methyl]-4-cyanopyrazole-3-carboxylate is sourced from PubChem (CID 134178529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).