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

C21H21ClN2O2S — CID 3535806

IUPAC(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccccc2Cl)c1Sc1ccccc1
InChIInChI=1S/C21H21ClN2O2S/c1-14-18(27-15-10-6-5-7-11-15)19(24(23-14)21(2,3)4)26-20(25)16-12-8-9-13-17(16)22/h5-13H,1-4H3
InChIKeyBKYDSJAQBLUQEB-UHFFFAOYSA-N
MW400.93 g/mol
LogP5.97
Rot. Bonds4

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

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate (PubChem CID 3535806) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate.

Molecular Properties

Compound Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate
PubChem CID3535806
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccccc2Cl)c1Sc1ccccc1
InChIInChI=1S/C21H21ClN2O2S/c1-14-18(27-15-10-6-5-7-11-15)19(24(23-14)21(2,3)4)26-20(25)16-12-8-9-13-17(16)22/h5-13H,1-4H3
InChIKeyBKYDSJAQBLUQEB-UHFFFAOYSA-N
XLogP5.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
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) 2-chlorobenzoate?
The IUPAC name of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate (CID 3535806) is (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate.
What is the SMILES notation for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate?
The canonical SMILES for (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccccc2Cl)c1Sc1ccccc1.
What is the InChIKey of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate?
The InChIKey is BKYDSJAQBLUQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-14-18(27-15-10-6-5-7-11-15)19(24(23-14)21(2,3)4)26-20(25)16-12-8-9-13-17(16)22/h5-13H,1-4H3.
What are the key properties of (1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate?
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate has a molecular weight of 400.93 g/mol, XLogP of 5.97, 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) 2-chlorobenzoate is sourced from PubChem (CID 3535806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).