(3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate

C17H20F2N2O2S — CID 166336113

IUPAC(3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate
SMILESCCCCSc1cccc(COC(=O)c2cc(C(F)F)nn2C)c1
InChIInChI=1S/C17H20F2N2O2S/c1-3-4-8-24-13-7-5-6-12(9-13)11-23-17(22)15-10-14(16(18)19)20-21(15)2/h5-7,9-10,16H,3-4,8,11H2,1-2H3
InChIKeyBSIKWFHNDVHUQZ-UHFFFAOYSA-N
MW354.42 g/mol
LogP4.61
Rot. Bonds8

About (3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate

(3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate (PubChem CID 166336113) has the molecular formula C17H20F2N2O2S and a molecular weight of 354.42 g/mol. Its IUPAC name is (3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate
PubChem CID166336113
Molecular FormulaC17H20F2N2O2S
Molecular Weight354.42 g/mol
Exact Mass354.12
IUPAC Name(3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate
SMILESCCCCSc1cccc(COC(=O)c2cc(C(F)F)nn2C)c1
InChIInChI=1S/C17H20F2N2O2S/c1-3-4-8-24-13-7-5-6-12(9-13)11-23-17(22)15-10-14(16(18)19)20-21(15)2/h5-7,9-10,16H,3-4,8,11H2,1-2H3
InChIKeyBSIKWFHNDVHUQZ-UHFFFAOYSA-N
XLogP4.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate?
The IUPAC name of (3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate (CID 166336113) is (3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for (3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for (3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate is CCCCSc1cccc(COC(=O)c2cc(C(F)F)nn2C)c1.
What is the InChIKey of (3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate?
The InChIKey is BSIKWFHNDVHUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2S/c1-3-4-8-24-13-7-5-6-12(9-13)11-23-17(22)15-10-14(16(18)19)20-21(15)2/h5-7,9-10,16H,3-4,8,11H2,1-2H3.
What are the key properties of (3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate?
(3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate has a molecular weight of 354.42 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 166336113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).