3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine

C29H24IN3O — CID 165137182

IUPAC3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine
SMILESCC1(Oc2ccc3c(n2)c(I)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H24IN3O/c1-28(19-20-28)34-25-18-17-24-26(31-25)27(30)32-33(24)29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,19-20H2,1H3
InChIKeyCRGFIZUJHLZNLR-UHFFFAOYSA-N
MW557.44 g/mol
LogP6.81
Rot. Bonds6

About 3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine

3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine (PubChem CID 165137182) has the molecular formula C29H24IN3O and a molecular weight of 557.44 g/mol. Its IUPAC name is 3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine.

Molecular Properties

Compound Name3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine
PubChem CID165137182
Molecular FormulaC29H24IN3O
Molecular Weight557.44 g/mol
Exact Mass557.10
IUPAC Name3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine
SMILESCC1(Oc2ccc3c(n2)c(I)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H24IN3O/c1-28(19-20-28)34-25-18-17-24-26(31-25)27(30)32-33(24)29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,19-20H2,1H3
InChIKeyCRGFIZUJHLZNLR-UHFFFAOYSA-N
XLogP6.81
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.44
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-iodo-4-methyl-1-tritylpyrazolo[4,3-c]pyridine
CID 161431757
5-ethenoxy-3-iodo-1-tritylindazole
CID 90399005
6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine
CID 161440732
(3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid
CID 141079201
4-iodo-3,5-dimethyl-1-tritylpyrazole
CID 102228984
3-(difluoromethoxy)-1-tritylpyrazolo[4,3-b]pyridine
CID 175870619
2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid
CID 122588764
3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
CID 136984246
5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid
CID 151203914
3-iodo-N,N-dimethyl-1-tritylpyrazolo[5,4-d]pyrimidin-4-amine
CID 135372917
3-bromo-5-chloro-1-tritylpyrazole
CID 135206927
ethyl 1-tritylindazole-5-carboxylate
CID 141079156

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine?
The IUPAC name of 3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine (CID 165137182) is 3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine.
What is the SMILES notation for 3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine?
The canonical SMILES for 3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine is CC1(Oc2ccc3c(n2)c(I)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine?
The InChIKey is CRGFIZUJHLZNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24IN3O/c1-28(19-20-28)34-25-18-17-24-26(31-25)27(30)32-33(24)29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,19-20H2,1H3.
What are the key properties of 3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine?
3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine has a molecular weight of 557.44 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-(1-methylcyclopropyl)oxy-1-tritylpyrazolo[4,3-b]pyridine is sourced from PubChem (CID 165137182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).