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

C22H18ClN3O4 — CID 66781547

IUPACmethyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C22H18ClN3O4/c1-28-19-5-4-6-20(29-2)21(19)18-12-16(22(27)30-3)25-26(18)17-9-10-24-15-11-13(23)7-8-14(15)17/h4-12H,1-3H3
InChIKeyKECOMFFNHCOIPX-UHFFFAOYSA-N
MW423.86 g/mol
LogP4.54
Rot. Bonds5

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

methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate (PubChem CID 66781547) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate
PubChem CID66781547
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC Namemethyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccnc3cc(Cl)ccc23)n1
InChIInChI=1S/C22H18ClN3O4/c1-28-19-5-4-6-20(29-2)21(19)18-12-16(22(27)30-3)25-26(18)17-9-10-24-15-11-13(23)7-8-14(15)17/h4-12H,1-3H3
InChIKeyKECOMFFNHCOIPX-UHFFFAOYSA-N
XLogP4.54
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate (CID 66781547) is methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2c(OC)cccc2OC)n(-c2ccnc3cc(Cl)ccc23)n1.
What is the InChIKey of methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is KECOMFFNHCOIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4/c1-28-19-5-4-6-20(29-2)21(19)18-12-16(22(27)30-3)25-26(18)17-9-10-24-15-11-13(23)7-8-14(15)17/h4-12H,1-3H3.
What are the key properties of methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate?
methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 423.86 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 66781547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).