(4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol

C15H17ClN2O2S — CID 106601012

IUPAC(4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
SMILESCCCn1ncc(Cl)c1C(O)C1CSc2ccccc2O1
InChIInChI=1S/C15H17ClN2O2S/c1-2-7-18-14(10(16)8-17-18)15(19)12-9-21-13-6-4-3-5-11(13)20-12/h3-6,8,12,15,19H,2,7,9H2,1H3
InChIKeyUUBYOVUQLWZBRH-UHFFFAOYSA-N
MW324.83 g/mol
LogP3.53
Rot. Bonds4

About (4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol

(4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol (PubChem CID 106601012) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is (4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol.

Molecular Properties

Compound Name(4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
PubChem CID106601012
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name(4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol
SMILESCCCn1ncc(Cl)c1C(O)C1CSc2ccccc2O1
InChIInChI=1S/C15H17ClN2O2S/c1-2-7-18-14(10(16)8-17-18)15(19)12-9-21-13-6-4-3-5-11(13)20-12/h3-6,8,12,15,19H,2,7,9H2,1H3
InChIKeyUUBYOVUQLWZBRH-UHFFFAOYSA-N
XLogP3.53
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanol
CID 105128520
(4-chloro-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzofuran-2-yl)methanol
CID 114645296
1-(4-chloro-1-propylpyrazol-5-yl)propane-1,2-diol
CID 103452617
2,3-dihydro-1,4-benzoxathiin-2-yl-(4-ethoxyphenyl)methanol
CID 106600903
2,3-dihydro-1,4-benzoxathiin-2-yl-(5-ethoxy-3-pyridinyl)methanol
CID 106601125
(4-chloro-1-propylpyrazol-5-yl)-(4-propylcyclohexyl)methanol
CID 114644031
[(2S)-2,3-dihydro-1,4-benzoxathiin-2-yl]methanol;ethane
CID 90894780
2,3-dihydro-1,4-benzoxathiin-2-yl(thiophen-2-yl)methanol
CID 106600947
1-(4-chloro-1-propylpyrazol-5-yl)-2-cyclopropylethane-1,2-diol
CID 103456755
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-ethoxyethanol
CID 106601046
2-(2-chlorophenyl)-1-(4-chloro-1-propylpyrazol-5-yl)ethanol
CID 114643271
N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methyl]ethanamine
CID 106601718

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol?
The IUPAC name of (4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol (CID 106601012) is (4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol.
What is the SMILES notation for (4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol?
The canonical SMILES for (4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol is CCCn1ncc(Cl)c1C(O)C1CSc2ccccc2O1.
What is the InChIKey of (4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol?
The InChIKey is UUBYOVUQLWZBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-2-7-18-14(10(16)8-17-18)15(19)12-9-21-13-6-4-3-5-11(13)20-12/h3-6,8,12,15,19H,2,7,9H2,1H3.
What are the key properties of (4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol?
(4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol has a molecular weight of 324.83 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1,4-benzoxathiin-2-yl)methanol is sourced from PubChem (CID 106601012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).