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

C22H24N2O2S — CID 2153771

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2C(C)(C)C)c1
InChIInChI=1S/C22H24N2O2S/c1-15-10-9-11-17(14-15)21(25)26-20-19(27-18-12-7-6-8-13-18)16(2)23-24(20)22(3,4)5/h6-14H,1-5H3
InChIKeyFBBJOLDHLGYGNW-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.63
Rot. Bonds4

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

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-methylbenzoate (PubChem CID 2153771) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-methylbenzoate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-methylbenzoate
PubChem CID2153771
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2C(C)(C)C)c1
InChIInChI=1S/C22H24N2O2S/c1-15-10-9-11-17(14-15)21(25)26-20-19(27-18-12-7-6-8-13-18)16(2)23-24(20)22(3,4)5/h6-14H,1-5H3
InChIKeyFBBJOLDHLGYGNW-UHFFFAOYSA-N
XLogP5.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.63
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-methylbenzoate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-methylbenzoate (CID 2153771) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-methylbenzoate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-methylbenzoate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-methylbenzoate is Cc1cccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2C(C)(C)C)c1.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-methylbenzoate?
The InChIKey is FBBJOLDHLGYGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-15-10-9-11-17(14-15)21(25)26-20-19(27-18-12-7-6-8-13-18)16(2)23-24(20)22(3,4)5/h6-14H,1-5H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-methylbenzoate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-methylbenzoate has a molecular weight of 380.51 g/mol, XLogP of 5.63, 4 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-methylbenzoate is sourced from PubChem (CID 2153771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).