(3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid

C26H19IN4O2 — CID 141079201

IUPAC(3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid
SMILESO=C(O)Nc1cc2c(I)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cn1
InChIInChI=1S/C26H19IN4O2/c27-24-21-16-23(29-25(32)33)28-17-22(21)31(30-24)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H,(H,28,29)(H,32,33)
InChIKeyJBLXGMGETIFCFJ-UHFFFAOYSA-N
MW546.37 g/mol
LogP5.97
Rot. Bonds5

About (3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid

(3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid (PubChem CID 141079201) has the molecular formula C26H19IN4O2 and a molecular weight of 546.37 g/mol. Its IUPAC name is (3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid.

Molecular Properties

Compound Name(3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid
PubChem CID141079201
Molecular FormulaC26H19IN4O2
Molecular Weight546.37 g/mol
Exact Mass546.06
IUPAC Name(3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid
SMILESO=C(O)Nc1cc2c(I)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cn1
InChIInChI=1S/C26H19IN4O2/c27-24-21-16-23(29-25(32)33)28-17-22(21)31(30-24)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H,(H,28,29)(H,32,33)
InChIKeyJBLXGMGETIFCFJ-UHFFFAOYSA-N
XLogP5.97
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.37
LogP ≤ 55.97
H-Bond Donors ≤ 52
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-1-tritylpyrazolo[4,3-c]pyridine
CID 161440732
N-[3-(difluoromethyl)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]acetamide
CID 170351721
5-fluoro-3-iodo-1-tritylpyrazolo[5,4-b]pyridine
CID 176620839
5-ethenoxy-3-iodo-1-tritylindazole
CID 90399005
3-iodo-6-(1-phenylethyl)-1-trityl-5,8-dihydropyrazolo[4,5-g]quinazolin-7-one
CID 136984246
2-(3-iodo-1-tritylindazol-5-yl)-1-oxo-2,7-diazaspiro[4.4]nonane-7-carboxylic acid
CID 122588764
(5-phenyl-2-pyridinyl)carbamic acid
CID 69225879
5-iodo-2-trityl-1,2,4-triazole-3-carboxylic acid
CID 151203914
1-(1-phenylethyl)-3-[3-(pyridin-3-ylmethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]urea
CID 118271502
[4-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 67479537
carbanide;6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine;6-chloro-3-methylsulfanyl-1-tritylpyrazolo[4,3-c]pyridine;copper(1+);2-pyridin-2-ylpyridine
CID 160512327
1-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea;1-[3-(ethylamino)-1-tritylpyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 157271075

Frequently Asked Questions

What is the IUPAC name of (3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid?
The IUPAC name of (3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid (CID 141079201) is (3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid.
What is the SMILES notation for (3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid?
The canonical SMILES for (3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid is O=C(O)Nc1cc2c(I)nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cn1.
What is the InChIKey of (3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid?
The InChIKey is JBLXGMGETIFCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19IN4O2/c27-24-21-16-23(29-25(32)33)28-17-22(21)31(30-24)26(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H,(H,28,29)(H,32,33).
What are the key properties of (3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid?
(3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid has a molecular weight of 546.37 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-1-tritylpyrazolo[3,4-c]pyridin-5-yl)carbamic acid is sourced from PubChem (CID 141079201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).