5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine

C17H25F2N3O2S2 — CID 155421362

IUPAC5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine
SMILESCSc1ccc(OC(F)F)c(-c2c(N)cnn2COCCS(C)(C)C)c1
InChIInChI=1S/C17H25F2N3O2S2/c1-25-12-5-6-15(24-17(18)19)13(9-12)16-14(20)10-21-22(16)11-23-7-8-26(2,3)4/h5-6,9-10,17H,7-8,11,20H2,1-4H3
InChIKeyJNNHGRIBHBHFTB-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.12
Rot. Bonds9

About 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine

5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine (PubChem CID 155421362) has the molecular formula C17H25F2N3O2S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine
PubChem CID155421362
Molecular FormulaC17H25F2N3O2S2
Molecular Weight405.54 g/mol
Exact Mass405.14
IUPAC Name5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine
SMILESCSc1ccc(OC(F)F)c(-c2c(N)cnn2COCCS(C)(C)C)c1
InChIInChI=1S/C17H25F2N3O2S2/c1-25-12-5-6-15(24-17(18)19)13(9-12)16-14(20)10-21-22(16)11-23-7-8-26(2,3)4/h5-6,9-10,17H,7-8,11,20H2,1-4H3
InChIKeyJNNHGRIBHBHFTB-UHFFFAOYSA-N
XLogP4.12
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine?
The IUPAC name of 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine (CID 155421362) is 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine.
What is the SMILES notation for 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine?
The canonical SMILES for 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine is CSc1ccc(OC(F)F)c(-c2c(N)cnn2COCCS(C)(C)C)c1.
What is the InChIKey of 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine?
The InChIKey is JNNHGRIBHBHFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2S2/c1-25-12-5-6-15(24-17(18)19)13(9-12)16-14(20)10-21-22(16)11-23-7-8-26(2,3)4/h5-6,9-10,17H,7-8,11,20H2,1-4H3.
What are the key properties of 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine?
5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine has a molecular weight of 405.54 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine is sourced from PubChem (CID 155421362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).