[1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol

C22H17N7OS — CID 137032966

IUPAC[1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol
SMILESCn1cc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cccc5[nH]4)c3n2)c(CO)n1
InChIInChI=1S/C22H17N7OS/c1-29-10-13(17(11-30)28-29)14-7-8-16-20(23-14)21(27-26-16)22-24-15-5-2-4-12(19(15)25-22)18-6-3-9-31-18/h2-10,30H,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyZTPHGUAHKAOSBS-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.12
Rot. Bonds4

About [1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol

[1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol (PubChem CID 137032966) has the molecular formula C22H17N7OS and a molecular weight of 427.49 g/mol. Its IUPAC name is [1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol
PubChem CID137032966
Molecular FormulaC22H17N7OS
Molecular Weight427.49 g/mol
Exact Mass427.12
IUPAC Name[1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol
SMILESCn1cc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cccc5[nH]4)c3n2)c(CO)n1
InChIInChI=1S/C22H17N7OS/c1-29-10-13(17(11-30)28-29)14-7-8-16-20(23-14)21(27-26-16)22-24-15-5-2-4-12(19(15)25-22)18-6-3-9-31-18/h2-10,30H,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyZTPHGUAHKAOSBS-UHFFFAOYSA-N
XLogP4.12
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol?
The IUPAC name of [1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol (CID 137032966) is [1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol.
What is the SMILES notation for [1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol?
The canonical SMILES for [1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol is Cn1cc(-c2ccc3[nH]nc(-c4nc5c(-c6cccs6)cccc5[nH]4)c3n2)c(CO)n1.
What is the InChIKey of [1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol?
The InChIKey is ZTPHGUAHKAOSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7OS/c1-29-10-13(17(11-30)28-29)14-7-8-16-20(23-14)21(27-26-16)22-24-15-5-2-4-12(19(15)25-22)18-6-3-9-31-18/h2-10,30H,11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of [1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol?
[1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol has a molecular weight of 427.49 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol is sourced from PubChem (CID 137032966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).