4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole

C21H18N2OS — CID 135066067

IUPAC4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole
SMILESCOc1ccc(-c2cnn(-c3ccccc3)c2-c2sccc2C)cc1
InChIInChI=1S/C21H18N2OS/c1-15-12-13-25-21(15)20-19(16-8-10-18(24-2)11-9-16)14-22-23(20)17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyROCZXQZCSXEJMT-UHFFFAOYSA-N
MW346.46 g/mol
LogP5.58
Rot. Bonds4

About 4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole

4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole (PubChem CID 135066067) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole
PubChem CID135066067
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole
SMILESCOc1ccc(-c2cnn(-c3ccccc3)c2-c2sccc2C)cc1
InChIInChI=1S/C21H18N2OS/c1-15-12-13-25-21(15)20-19(16-8-10-18(24-2)11-9-16)14-22-23(20)17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyROCZXQZCSXEJMT-UHFFFAOYSA-N
XLogP5.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole?
The IUPAC name of 4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole (CID 135066067) is 4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole.
What is the SMILES notation for 4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole?
The canonical SMILES for 4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole is COc1ccc(-c2cnn(-c3ccccc3)c2-c2sccc2C)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole?
The InChIKey is ROCZXQZCSXEJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-15-12-13-25-21(15)20-19(16-8-10-18(24-2)11-9-16)14-22-23(20)17-6-4-3-5-7-17/h3-14H,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole?
4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole has a molecular weight of 346.46 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)-1-phenylpyrazole is sourced from PubChem (CID 135066067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).