7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride

C49H39Cl2N9O2 — CID 69225611

IUPAC7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccc(Cl)cc4n3)cc2)n1.Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cnc4ccccc4n3)cc2)n1.[Cl-].[H+]
InChIInChI=1S/C25H19ClN4O.C24H19N5O.ClH/c1-30-15-23(17-10-12-27-13-11-17)25(29-30)19-4-8-22(9-5-19)31-16-21-7-3-18-2-6-20(26)14-24(18)28-21;1-29-15-21(17-10-12-25-13-11-17)24(28-29)18-6-8-20(9-7-18)30-16-19-14-26-22-4-2-3-5-23(22)27-19;/h2-15H,16H2,1H3;2-15H,16H2,1H3;1H
InChIKeyIMQQGLRJBTZNFV-UHFFFAOYSA-N
MW856.82 g/mol
LogP7.72
Rot. Bonds10

About 7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride

7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride (PubChem CID 69225611) has the molecular formula C49H39Cl2N9O2 and a molecular weight of 856.82 g/mol. Its IUPAC name is 7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride.

Molecular Properties

Compound Name7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride
PubChem CID69225611
Molecular FormulaC49H39Cl2N9O2
Molecular Weight856.82 g/mol
Exact Mass855.26
IUPAC Name7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccc(Cl)cc4n3)cc2)n1.Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cnc4ccccc4n3)cc2)n1.[Cl-].[H+]
InChIInChI=1S/C25H19ClN4O.C24H19N5O.ClH/c1-30-15-23(17-10-12-27-13-11-17)25(29-30)19-4-8-22(9-5-19)31-16-21-7-3-18-2-6-20(26)14-24(18)28-21;1-29-15-21(17-10-12-25-13-11-17)24(28-29)18-6-8-20(9-7-18)30-16-19-14-26-22-4-2-3-5-23(22)27-19;/h2-15H,16H2,1H3;2-15H,16H2,1H3;1H
InChIKeyIMQQGLRJBTZNFV-UHFFFAOYSA-N
XLogP7.72
TPSA118.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.82
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride?
The IUPAC name of 7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride (CID 69225611) is 7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride.
What is the SMILES notation for 7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride?
The canonical SMILES for 7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccc(Cl)cc4n3)cc2)n1.Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cnc4ccccc4n3)cc2)n1.[Cl-].[H+].
What is the InChIKey of 7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride?
The InChIKey is IMQQGLRJBTZNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O.C24H19N5O.ClH/c1-30-15-23(17-10-12-27-13-11-17)25(29-30)19-4-8-22(9-5-19)31-16-21-7-3-18-2-6-20(26)14-24(18)28-21;1-29-15-21(17-10-12-25-13-11-17)24(28-29)18-6-8-20(9-7-18)30-16-19-14-26-22-4-2-3-5-23(22)27-19;/h2-15H,16H2,1H3;2-15H,16H2,1H3;1H.
What are the key properties of 7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride?
7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride has a molecular weight of 856.82 g/mol, XLogP of 7.72, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride is sourced from PubChem (CID 69225611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).