(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate

C22H30N2O2S — CID 3468043

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)CCC2CCCC2)c1Sc1ccccc1
InChIInChI=1S/C22H30N2O2S/c1-16-20(27-18-12-6-5-7-13-18)21(24(23-16)22(2,3)4)26-19(25)15-14-17-10-8-9-11-17/h5-7,12-13,17H,8-11,14-15H2,1-4H3
InChIKeyIWVLDCFWWWJLPX-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.97
Rot. Bonds6

About (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate (PubChem CID 3468043) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate
PubChem CID3468043
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)CCC2CCCC2)c1Sc1ccccc1
InChIInChI=1S/C22H30N2O2S/c1-16-20(27-18-12-6-5-7-13-18)21(24(23-16)22(2,3)4)26-19(25)15-14-17-10-8-9-11-17/h5-7,12-13,17H,8-11,14-15H2,1-4H3
InChIKeyIWVLDCFWWWJLPX-UHFFFAOYSA-N
XLogP5.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.97
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) 3-cyclopentylpropanoate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate (CID 3468043) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate is Cc1nn(C(C)(C)C)c(OC(=O)CCC2CCCC2)c1Sc1ccccc1.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate?
The InChIKey is IWVLDCFWWWJLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-16-20(27-18-12-6-5-7-13-18)21(24(23-16)22(2,3)4)26-19(25)15-14-17-10-8-9-11-17/h5-7,12-13,17H,8-11,14-15H2,1-4H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate has a molecular weight of 386.56 g/mol, XLogP of 5.97, 6 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) 3-cyclopentylpropanoate is sourced from PubChem (CID 3468043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).