3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine

C31H23ClN4O — CID 86673697

IUPAC3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine
SMILESCOc1nccc2c1c(-c1ccnc(Cl)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H23ClN4O/c1-37-30-28-26(18-20-34-30)36(35-29(28)22-17-19-33-27(32)21-22)31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-21H,1H3
InChIKeyCHQVLEMKRSHVMA-UHFFFAOYSA-N
MW503.01 g/mol
LogP7.00
Rot. Bonds6

About 3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine

3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine (PubChem CID 86673697) has the molecular formula C31H23ClN4O and a molecular weight of 503.01 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine
PubChem CID86673697
Molecular FormulaC31H23ClN4O
Molecular Weight503.01 g/mol
Exact Mass502.16
IUPAC Name3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine
SMILESCOc1nccc2c1c(-c1ccnc(Cl)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H23ClN4O/c1-37-30-28-26(18-20-34-30)36(35-29(28)22-17-19-33-27(32)21-22)31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-21H,1H3
InChIKeyCHQVLEMKRSHVMA-UHFFFAOYSA-N
XLogP7.00
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.01
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine (CID 86673697) is 3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine is COc1nccc2c1c(-c1ccnc(Cl)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine?
The InChIKey is CHQVLEMKRSHVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN4O/c1-37-30-28-26(18-20-34-30)36(35-29(28)22-17-19-33-27(32)21-22)31(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-21H,1H3.
What are the key properties of 3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine?
3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine has a molecular weight of 503.01 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)-4-methoxy-1-tritylpyrazolo[4,3-c]pyridine is sourced from PubChem (CID 86673697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).