1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole

C18H14N4S2 — CID 90924211

IUPAC1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole
SMILESc1cnn(-c2ccc(SSc3ccc(-n4cccn4)cc3)cc2)c1
InChIInChI=1S/C18H14N4S2/c1-11-19-21(13-1)15-3-7-17(8-4-15)23-24-18-9-5-16(6-10-18)22-14-2-12-20-22/h1-14H
InChIKeyMERRHTCHOTWZFJ-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.86
Rot. Bonds5

About 1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole

1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole (PubChem CID 90924211) has the molecular formula C18H14N4S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole
PubChem CID90924211
Molecular FormulaC18H14N4S2
Molecular Weight350.47 g/mol
Exact Mass350.07
IUPAC Name1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole
SMILESc1cnn(-c2ccc(SSc3ccc(-n4cccn4)cc3)cc2)c1
InChIInChI=1S/C18H14N4S2/c1-11-19-21(13-1)15-3-7-17(8-4-15)23-24-18-9-5-16(6-10-18)22-14-2-12-20-22/h1-14H
InChIKeyMERRHTCHOTWZFJ-UHFFFAOYSA-N
XLogP4.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole?
The IUPAC name of 1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole (CID 90924211) is 1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole.
What is the SMILES notation for 1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole?
The canonical SMILES for 1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole is c1cnn(-c2ccc(SSc3ccc(-n4cccn4)cc3)cc2)c1.
What is the InChIKey of 1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole?
The InChIKey is MERRHTCHOTWZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S2/c1-11-19-21(13-1)15-3-7-17(8-4-15)23-24-18-9-5-16(6-10-18)22-14-2-12-20-22/h1-14H.
What are the key properties of 1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole?
1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole has a molecular weight of 350.47 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-pyrazol-1-ylphenyl)disulfanyl]phenyl]pyrazole is sourced from PubChem (CID 90924211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).