9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C17H17ClN2OS — CID 3121966

IUPAC9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)C1Oc2ccc(Cl)cc2C2CC(c3cccs3)=NN21
InChIInChI=1S/C17H17ClN2OS/c1-10(2)17-20-14(9-13(19-20)16-4-3-7-22-16)12-8-11(18)5-6-15(12)21-17/h3-8,10,14,17H,9H2,1-2H3
InChIKeyDTKVSVBSSIOTDD-UHFFFAOYSA-N
MW332.86 g/mol
LogP4.93
Rot. Bonds2

About 9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3121966) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is 9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3121966
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)C1Oc2ccc(Cl)cc2C2CC(c3cccs3)=NN21
InChIInChI=1S/C17H17ClN2OS/c1-10(2)17-20-14(9-13(19-20)16-4-3-7-22-16)12-8-11(18)5-6-15(12)21-17/h3-8,10,14,17H,9H2,1-2H3
InChIKeyDTKVSVBSSIOTDD-UHFFFAOYSA-N
XLogP4.93
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3121966) is 9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)C1Oc2ccc(Cl)cc2C2CC(c3cccs3)=NN21.
What is the InChIKey of 9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is DTKVSVBSSIOTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-10(2)17-20-14(9-13(19-20)16-4-3-7-22-16)12-8-11(18)5-6-15(12)21-17/h3-8,10,14,17H,9H2,1-2H3.
What are the key properties of 9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 332.86 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-propan-2-yl-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3121966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).