4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide

C18H17N5OS — CID 3971376

IUPAC4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide
SMILESCOc1cccc(/N=N/c2c(-c3ccccc3)nn(C(N)=S)c2C)c1
InChIInChI=1S/C18H17N5OS/c1-12-16(21-20-14-9-6-10-15(11-14)24-2)17(22-23(12)18(19)25)13-7-4-3-5-8-13/h3-11H,1-2H3,(H2,19,25)/b21-20+
InChIKeyRBLQTIYPHFYPFN-QZQOTICOSA-N
MW351.44 g/mol
LogP4.37
Rot. Bonds4

About 4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide

4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide (PubChem CID 3971376) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide
PubChem CID3971376
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide
SMILESCOc1cccc(/N=N/c2c(-c3ccccc3)nn(C(N)=S)c2C)c1
InChIInChI=1S/C18H17N5OS/c1-12-16(21-20-14-9-6-10-15(11-14)24-2)17(22-23(12)18(19)25)13-7-4-3-5-8-13/h3-11H,1-2H3,(H2,19,25)/b21-20+
InChIKeyRBLQTIYPHFYPFN-QZQOTICOSA-N
XLogP4.37
TPSA77.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide?
The IUPAC name of 4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide (CID 3971376) is 4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide.
What is the SMILES notation for 4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide?
The canonical SMILES for 4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide is COc1cccc(/N=N/c2c(-c3ccccc3)nn(C(N)=S)c2C)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide?
The InChIKey is RBLQTIYPHFYPFN-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-12-16(21-20-14-9-6-10-15(11-14)24-2)17(22-23(12)18(19)25)13-7-4-3-5-8-13/h3-11H,1-2H3,(H2,19,25)/b21-20+.
What are the key properties of 4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide?
4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide has a molecular weight of 351.44 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide is sourced from PubChem (CID 3971376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).