5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C33H30N4S — CID 67594020

IUPAC5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCCCSc1cnc2[nH]cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2c1
InChIInChI=1S/C33H30N4S/c1-2-3-19-38-29-20-30-31(23-35-32(30)34-22-29)25-21-36-37(24-25)33(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,20-24H,2-3,19H2,1H3,(H,34,35)
InChIKeyRBSPJQCFKAWORP-UHFFFAOYSA-N
MW514.70 g/mol
LogP8.16
Rot. Bonds9

About 5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 67594020) has the molecular formula C33H30N4S and a molecular weight of 514.70 g/mol. Its IUPAC name is 5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID67594020
Molecular FormulaC33H30N4S
Molecular Weight514.70 g/mol
Exact Mass514.22
IUPAC Name5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCCCCSc1cnc2[nH]cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2c1
InChIInChI=1S/C33H30N4S/c1-2-3-19-38-29-20-30-31(23-35-32(30)34-22-29)25-21-36-37(24-25)33(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,20-24H,2-3,19H2,1H3,(H,34,35)
InChIKeyRBSPJQCFKAWORP-UHFFFAOYSA-N
XLogP8.16
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 67594020) is 5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is CCCCSc1cnc2[nH]cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2c1.
What is the InChIKey of 5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is RBSPJQCFKAWORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4S/c1-2-3-19-38-29-20-30-31(23-35-32(30)34-22-29)25-21-36-37(24-25)33(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,20-24H,2-3,19H2,1H3,(H,34,35).
What are the key properties of 5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 514.70 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67594020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).