(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate

C19H26N2O2S — CID 756444

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)C(C)(C)C)c1Sc1ccccc1
InChIInChI=1S/C19H26N2O2S/c1-13-15(24-14-11-9-8-10-12-14)16(21(20-13)19(5,6)7)23-17(22)18(2,3)4/h8-12H,1-7H3
InChIKeyIOZGCEIPGLDRBW-UHFFFAOYSA-N
MW346.50 g/mol
LogP5.05
Rot. Bonds3

About (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate (PubChem CID 756444) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate
PubChem CID756444
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)C(C)(C)C)c1Sc1ccccc1
InChIInChI=1S/C19H26N2O2S/c1-13-15(24-14-11-9-8-10-12-14)16(21(20-13)19(5,6)7)23-17(22)18(2,3)4/h8-12H,1-7H3
InChIKeyIOZGCEIPGLDRBW-UHFFFAOYSA-N
XLogP5.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate (CID 756444) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate is Cc1nn(C(C)(C)C)c(OC(=O)C(C)(C)C)c1Sc1ccccc1.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate?
The InChIKey is IOZGCEIPGLDRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-13-15(24-14-11-9-8-10-12-14)16(21(20-13)19(5,6)7)23-17(22)18(2,3)4/h8-12H,1-7H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate has a molecular weight of 346.50 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 756444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).