1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride

C25H25Cl2N5O2 — CID 154701592

IUPAC1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride
SMILESCl.Cl.Cn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3cccc4c3ncn4C)cc2)n1
InChIInChI=1S/C25H23N5O2.2ClH/c1-28-13-18(9-12-24(28)31)21-14-30(3)27-22(21)15-32-19-10-7-17(8-11-19)20-5-4-6-23-25(20)26-16-29(23)2;;/h4-14,16H,15H2,1-3H3;2*1H
InChIKeyTXXSLKUDIZOGSL-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.76
Rot. Bonds5

About 1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride

1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride (PubChem CID 154701592) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride.

Molecular Properties

Compound Name1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride
PubChem CID154701592
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Name1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride
SMILESCl.Cl.Cn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3cccc4c3ncn4C)cc2)n1
InChIInChI=1S/C25H23N5O2.2ClH/c1-28-13-18(9-12-24(28)31)21-14-30(3)27-22(21)15-32-19-10-7-17(8-11-19)20-5-4-6-23-25(20)26-16-29(23)2;;/h4-14,16H,15H2,1-3H3;2*1H
InChIKeyTXXSLKUDIZOGSL-UHFFFAOYSA-N
XLogP4.76
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride?
The IUPAC name of 1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride (CID 154701592) is 1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride.
What is the SMILES notation for 1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride?
The canonical SMILES for 1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride is Cl.Cl.Cn1cc(-c2ccc(=O)n(C)c2)c(COc2ccc(-c3cccc4c3ncn4C)cc2)n1.
What is the InChIKey of 1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride?
The InChIKey is TXXSLKUDIZOGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2.2ClH/c1-28-13-18(9-12-24(28)31)21-14-30(3)27-22(21)15-32-19-10-7-17(8-11-19)20-5-4-6-23-25(20)26-16-29(23)2;;/h4-14,16H,15H2,1-3H3;2*1H.
What are the key properties of 1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride?
1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride has a molecular weight of 498.41 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[1-methyl-3-[[4-(1-methylbenzimidazol-4-yl)phenoxy]methyl]pyrazol-4-yl]pyridin-2-one;dihydrochloride is sourced from PubChem (CID 154701592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).