(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate

C19H20N2O3S — CID 1288192

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccco2)c1Sc1ccccc1
InChIInChI=1S/C19H20N2O3S/c1-13-16(25-14-9-6-5-7-10-14)17(21(20-13)19(2,3)4)24-18(22)15-11-8-12-23-15/h5-12H,1-4H3
InChIKeyKYSBEUHMSXJVMQ-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.91
Rot. Bonds4

About (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate (PubChem CID 1288192) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate
PubChem CID1288192
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccco2)c1Sc1ccccc1
InChIInChI=1S/C19H20N2O3S/c1-13-16(25-14-9-6-5-7-10-14)17(21(20-13)19(2,3)4)24-18(22)15-11-8-12-23-15/h5-12H,1-4H3
InChIKeyKYSBEUHMSXJVMQ-UHFFFAOYSA-N
XLogP4.91
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate (CID 1288192) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccco2)c1Sc1ccccc1.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate?
The InChIKey is KYSBEUHMSXJVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-16(25-14-9-6-5-7-10-14)17(21(20-13)19(2,3)4)24-18(22)15-11-8-12-23-15/h5-12H,1-4H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) furan-2-carboxylate is sourced from PubChem (CID 1288192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).