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

C22H17N7OS — CID 139424373

IUPAC[1-methyl-4-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol
SMILESCn1cc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3n2)c(CO)n1
InChIInChI=1S/C22H17N7OS/c1-29-9-14(18(10-30)28-29)15-5-6-17-20(23-15)21(27-26-17)22-24-16-4-2-3-13(19(16)25-22)12-7-8-31-11-12/h2-9,11,30H,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyMKSSHNUNRLIJES-UHFFFAOYSA-N
MW427.49 g/mol
LogP4.12
Rot. Bonds4

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

[1-methyl-4-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol (PubChem CID 139424373) has the molecular formula C22H17N7OS and a molecular weight of 427.49 g/mol. Its IUPAC name is [1-methyl-4-[3-(4-thiophen-3-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-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol
PubChem CID139424373
Molecular FormulaC22H17N7OS
Molecular Weight427.49 g/mol
Exact Mass427.12
IUPAC Name[1-methyl-4-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol
SMILESCn1cc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3n2)c(CO)n1
InChIInChI=1S/C22H17N7OS/c1-29-9-14(18(10-30)28-29)15-5-6-17-20(23-15)21(27-26-17)22-24-16-4-2-3-13(19(16)25-22)12-7-8-31-11-12/h2-9,11,30H,10H2,1H3,(H,24,25)(H,26,27)
InChIKeyMKSSHNUNRLIJES-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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Related Compounds

N,N-dimethyl-2-[[5-[3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]oxy]ethanamine
CID 137087491
5-[3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137109241
5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-2-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 136214376
[3-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]methanol
CID 134805797
[4-[3-(3-methylthiophen-2-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]methanol
CID 134807087
[3-fluoro-2-[5-(1H-imidazol-2-yl)-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-1,3-thiazol-4-yl]phenyl]methanol
CID 118258065
[4-[9-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-6,7-dihydro-5H-pyrido[2,3-c]azepin-2-yl]-1-methylpyrazol-3-yl]methanol
CID 126559069
N-[[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 136942719
4-fluoro-5-(4-methyl-3-pyridinyl)-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 136942720
5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
CID 136942722
4-fluoro-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridine
CID 136942727
1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 136942729

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[3-(4-thiophen-3-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-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol (CID 139424373) is [1-methyl-4-[3-(4-thiophen-3-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-3-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-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol is Cn1cc(-c2ccc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3n2)c(CO)n1.
What is the InChIKey of [1-methyl-4-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol?
The InChIKey is MKSSHNUNRLIJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7OS/c1-29-9-14(18(10-30)28-29)15-5-6-17-20(23-15)21(27-26-17)22-24-16-4-2-3-13(19(16)25-22)12-7-8-31-11-12/h2-9,11,30H,10H2,1H3,(H,24,25)(H,26,27).
What are the key properties of [1-methyl-4-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol?
[1-methyl-4-[3-(4-thiophen-3-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-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazol-3-yl]methanol is sourced from PubChem (CID 139424373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).