methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate

C20H12ClF2N3O2 — CID 118395894

IUPACmethyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2c(F)cccc2F)n(-c2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C20H12ClF2N3O2/c1-28-20(27)16-10-18(19-13(22)3-2-4-14(19)23)26(25-16)17-7-8-24-15-9-11(21)5-6-12(15)17/h2-10H,1H3
InChIKeyPDMXBHYXQDVVEV-UHFFFAOYSA-N
MW399.78 g/mol
LogP4.81
Rot. Bonds3

About methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate

methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate (PubChem CID 118395894) has the molecular formula C20H12ClF2N3O2 and a molecular weight of 399.78 g/mol. Its IUPAC name is methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate
PubChem CID118395894
Molecular FormulaC20H12ClF2N3O2
Molecular Weight399.78 g/mol
Exact Mass399.06
IUPAC Namemethyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2c(F)cccc2F)n(-c2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C20H12ClF2N3O2/c1-28-20(27)16-10-18(19-13(22)3-2-4-14(19)23)26(25-16)17-7-8-24-15-9-11(21)5-6-12(15)17/h2-10H,1H3
InChIKeyPDMXBHYXQDVVEV-UHFFFAOYSA-N
XLogP4.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.78
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate (CID 118395894) is methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2c(F)cccc2F)n(-c2ccnc3cc(Cl)ccc23)n1.
What is the InChIKey of methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate?
The InChIKey is PDMXBHYXQDVVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF2N3O2/c1-28-20(27)16-10-18(19-13(22)3-2-4-14(19)23)26(25-16)17-7-8-24-15-9-11(21)5-6-12(15)17/h2-10H,1H3.
What are the key properties of methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate?
methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate has a molecular weight of 399.78 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-difluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 118395894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).