4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole

C23H22N2S2 — CID 167219169

IUPAC4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole
SMILESCSc1cccc(-c2csc(C(C)(C)c3cccc(-c4cn[nH]c4)c3)c2)c1
InChIInChI=1S/C23H22N2S2/c1-23(2,20-8-4-6-16(10-20)19-13-24-25-14-19)22-12-18(15-27-22)17-7-5-9-21(11-17)26-3/h4-15H,1-3H3,(H,24,25)
InChIKeyFPJNENRPFHTQMX-UHFFFAOYSA-N
MW390.58 g/mol
LogP6.85
Rot. Bonds5

About 4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole

4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole (PubChem CID 167219169) has the molecular formula C23H22N2S2 and a molecular weight of 390.58 g/mol. Its IUPAC name is 4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole.

Molecular Properties

Compound Name4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole
PubChem CID167219169
Molecular FormulaC23H22N2S2
Molecular Weight390.58 g/mol
Exact Mass390.12
IUPAC Name4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole
SMILESCSc1cccc(-c2csc(C(C)(C)c3cccc(-c4cn[nH]c4)c3)c2)c1
InChIInChI=1S/C23H22N2S2/c1-23(2,20-8-4-6-16(10-20)19-13-24-25-14-19)22-12-18(15-27-22)17-7-5-9-21(11-17)26-3/h4-15H,1-3H3,(H,24,25)
InChIKeyFPJNENRPFHTQMX-UHFFFAOYSA-N
XLogP6.85
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.58
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole?
The IUPAC name of 4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole (CID 167219169) is 4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole.
What is the SMILES notation for 4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole?
The canonical SMILES for 4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole is CSc1cccc(-c2csc(C(C)(C)c3cccc(-c4cn[nH]c4)c3)c2)c1.
What is the InChIKey of 4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole?
The InChIKey is FPJNENRPFHTQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2S2/c1-23(2,20-8-4-6-16(10-20)19-13-24-25-14-19)22-12-18(15-27-22)17-7-5-9-21(11-17)26-3/h4-15H,1-3H3,(H,24,25).
What are the key properties of 4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole?
4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole has a molecular weight of 390.58 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[4-(3-methylsulfanylphenyl)thiophen-2-yl]propan-2-yl]phenyl]-1H-pyrazole is sourced from PubChem (CID 167219169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).