3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine

C23H16ClN5S — CID 44595951

IUPAC3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine
SMILESClc1ccc(Sc2cn(-c3cccnc3)nc2-c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C23H16ClN5S/c24-18-5-9-21(10-6-18)30-22-15-29(20-2-1-11-25-14-20)27-23(22)17-3-7-19(8-4-17)28-13-12-26-16-28/h1-16H
InChIKeyLOQRYUKRROSSHV-UHFFFAOYSA-N
MW429.94 g/mol
LogP5.92
Rot. Bonds5

About 3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine

3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine (PubChem CID 44595951) has the molecular formula C23H16ClN5S and a molecular weight of 429.94 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine
PubChem CID44595951
Molecular FormulaC23H16ClN5S
Molecular Weight429.94 g/mol
Exact Mass429.08
IUPAC Name3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine
SMILESClc1ccc(Sc2cn(-c3cccnc3)nc2-c2ccc(-n3ccnc3)cc2)cc1
InChIInChI=1S/C23H16ClN5S/c24-18-5-9-21(10-6-18)30-22-15-29(20-2-1-11-25-14-20)27-23(22)17-3-7-19(8-4-17)28-13-12-26-16-28/h1-16H
InChIKeyLOQRYUKRROSSHV-UHFFFAOYSA-N
XLogP5.92
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.94
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine (CID 44595951) is 3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine is Clc1ccc(Sc2cn(-c3cccnc3)nc2-c2ccc(-n3ccnc3)cc2)cc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine?
The InChIKey is LOQRYUKRROSSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5S/c24-18-5-9-21(10-6-18)30-22-15-29(20-2-1-11-25-14-20)27-23(22)17-3-7-19(8-4-17)28-13-12-26-16-28/h1-16H.
What are the key properties of 3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine?
3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine has a molecular weight of 429.94 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfanyl-3-(4-imidazol-1-ylphenyl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 44595951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).