3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid

C36H47BrI2N4O2V — CID 159746061

IUPAC3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid
SMILESBrc1c(-c2ccccc2)nn2ccccc12.C.CC.CC.CC.CC.I[V]I.O=C(O)c1c(-c2ccccc2)nn2ccccc12
InChIInChI=1S/C14H10N2O2.C13H9BrN2.4C2H6.CH4.2HI.V/c17-14(18)12-11-8-4-5-9-16(11)15-13(12)10-6-2-1-3-7-10;14-12-11-8-4-5-9-16(11)15-13(12)10-6-2-1-3-7-10;4*1-2;;;;/h1-9H,(H,17,18);1-9H;4*1-2H3;1H4;2*1H;/q;;;;;;;;;+2/p-2
InChIKeyNDBDODSSXWCUQT-UHFFFAOYSA-L
MW952.45 g/mol
LogP12.97
Rot. Bonds3

About 3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid

3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid (PubChem CID 159746061) has the molecular formula C36H47BrI2N4O2V and a molecular weight of 952.45 g/mol. Its IUPAC name is 3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid
PubChem CID159746061
Molecular FormulaC36H47BrI2N4O2V
Molecular Weight952.45 g/mol
Exact Mass951.04
IUPAC Name3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid
SMILESBrc1c(-c2ccccc2)nn2ccccc12.C.CC.CC.CC.CC.I[V]I.O=C(O)c1c(-c2ccccc2)nn2ccccc12
InChIInChI=1S/C14H10N2O2.C13H9BrN2.4C2H6.CH4.2HI.V/c17-14(18)12-11-8-4-5-9-16(11)15-13(12)10-6-2-1-3-7-10;14-12-11-8-4-5-9-16(11)15-13(12)10-6-2-1-3-7-10;4*1-2;;;;/h1-9H,(H,17,18);1-9H;4*1-2H3;1H4;2*1H;/q;;;;;;;;;+2/p-2
InChIKeyNDBDODSSXWCUQT-UHFFFAOYSA-L
XLogP12.97
TPSA71.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.45
LogP ≤ 512.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(6-Bromo-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151285
2-Phenylpyrazolo(1,5-a)pyridine-3-carboxylic acid
CID 12872295
3-(3-bromophenyl)-1-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 43543105
6-Bromopyrazolo(1,5-a)pyridine-3-carboxylic acid
CID 57372319
Ethyl 2-(3-bromophenyl)pyrazolo[1,5-a]pyridine-3-carboxylate
CID 137658227
6-[2-(4-Bromo-3-fluorophenyl)ethyl-sulfinatoamino]-3-carboxy-5-cyclopropyl-2-pyridin-4-ylpyrazolo[1,5-a]pyridine
CID 69672429
6-[2-(4-Bromo-3-fluorophenyl)ethyl-sulfinatoamino]-3-carboxy-5-cyclopropyl-2-pyridin-3-ylpyrazolo[1,5-a]pyridine
CID 69672449
5-[2-(4-Fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 90095875
5-[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]-4-methylpyridine-3-carboxylic acid
CID 90725695
5-Bromo-2-ethyl-6-fluoropyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 153290109
6-Bromo-4-fluoro-2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 156332952
(2,5-Dioxopyrrolidin-1-yl) 4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylate;methane;4-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 167601795

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid?
The IUPAC name of 3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid (CID 159746061) is 3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid?
The canonical SMILES for 3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid is Brc1c(-c2ccccc2)nn2ccccc12.C.CC.CC.CC.CC.I[V]I.O=C(O)c1c(-c2ccccc2)nn2ccccc12.
What is the InChIKey of 3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid?
The InChIKey is NDBDODSSXWCUQT-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10N2O2.C13H9BrN2.4C2H6.CH4.2HI.V/c17-14(18)12-11-8-4-5-9-16(11)15-13(12)10-6-2-1-3-7-10;14-12-11-8-4-5-9-16(11)15-13(12)10-6-2-1-3-7-10;4*1-2;;;;/h1-9H,(H,17,18);1-9H;4*1-2H3;1H4;2*1H;/q;;;;;;;;;+2/p-2.
What are the key properties of 3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid?
3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid has a molecular weight of 952.45 g/mol, XLogP of 12.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-phenylpyrazolo[1,5-a]pyridine;diiodovanadium;ethane;methane;2-phenylpyrazolo[1,5-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 159746061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).