7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one

C25H24ClN5O4 — CID 138633810

IUPAC7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one
SMILESCCOc1cc2[nH]c(-c3c(Cl)c4nn(C)cc4n(Cc4ccc(OC)cc4)c3=O)nc2cc1OC
InChIInChI=1S/C25H24ClN5O4/c1-5-35-20-11-17-16(10-19(20)34-4)27-24(28-17)21-22(26)23-18(13-30(2)29-23)31(25(21)32)12-14-6-8-15(33-3)9-7-14/h6-11,13H,5,12H2,1-4H3,(H,27,28)
InChIKeyXKTJDPGWAABKBG-UHFFFAOYSA-N
MW493.95 g/mol
LogP4.40
Rot. Bonds7

About 7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one

7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one (PubChem CID 138633810) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is 7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one.

Molecular Properties

Compound Name7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one
PubChem CID138633810
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC Name7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one
SMILESCCOc1cc2[nH]c(-c3c(Cl)c4nn(C)cc4n(Cc4ccc(OC)cc4)c3=O)nc2cc1OC
InChIInChI=1S/C25H24ClN5O4/c1-5-35-20-11-17-16(10-19(20)34-4)27-24(28-17)21-22(26)23-18(13-30(2)29-23)31(25(21)32)12-14-6-8-15(33-3)9-7-14/h6-11,13H,5,12H2,1-4H3,(H,27,28)
InChIKeyXKTJDPGWAABKBG-UHFFFAOYSA-N
XLogP4.40
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one?
The IUPAC name of 7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one (CID 138633810) is 7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one.
What is the SMILES notation for 7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one?
The canonical SMILES for 7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one is CCOc1cc2[nH]c(-c3c(Cl)c4nn(C)cc4n(Cc4ccc(OC)cc4)c3=O)nc2cc1OC.
What is the InChIKey of 7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one?
The InChIKey is XKTJDPGWAABKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c1-5-35-20-11-17-16(10-19(20)34-4)27-24(28-17)21-22(26)23-18(13-30(2)29-23)31(25(21)32)12-14-6-8-15(33-3)9-7-14/h6-11,13H,5,12H2,1-4H3,(H,27,28).
What are the key properties of 7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one?
7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one has a molecular weight of 493.95 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(6-ethoxy-5-methoxy-1H-benzimidazol-2-yl)-4-[(4-methoxyphenyl)methyl]-2-methylpyrazolo[4,3-b]pyridin-5-one is sourced from PubChem (CID 138633810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).