(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone

C15H15ClN2O2S — CID 106600855

IUPAC(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)C1CSc2ccccc2O1
InChIInChI=1S/C15H15ClN2O2S/c1-9(2)18-14(10(16)7-17-18)15(19)12-8-21-13-6-4-3-5-11(13)20-12/h3-7,9,12H,8H2,1-2H3
InChIKeyXMKICOOBNZDYSA-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.85
Rot. Bonds3

About (4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone

(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone (PubChem CID 106600855) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone
PubChem CID106600855
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone
SMILESCC(C)n1ncc(Cl)c1C(=O)C1CSc2ccccc2O1
InChIInChI=1S/C15H15ClN2O2S/c1-9(2)18-14(10(16)7-17-18)15(19)12-8-21-13-6-4-3-5-11(13)20-12/h3-7,9,12H,8H2,1-2H3
InChIKeyXMKICOOBNZDYSA-UHFFFAOYSA-N
XLogP3.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone?
The IUPAC name of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone (CID 106600855) is (4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone.
What is the SMILES notation for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone?
The canonical SMILES for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone is CC(C)n1ncc(Cl)c1C(=O)C1CSc2ccccc2O1.
What is the InChIKey of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone?
The InChIKey is XMKICOOBNZDYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-9(2)18-14(10(16)7-17-18)15(19)12-8-21-13-6-4-3-5-11(13)20-12/h3-7,9,12H,8H2,1-2H3.
What are the key properties of (4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone?
(4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone has a molecular weight of 322.82 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanone is sourced from PubChem (CID 106600855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).