5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H14Cl2N2OS — CID 3121955

IUPAC5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c(Cl)c1
InChIInChI=1S/C20H14Cl2N2OS/c21-12-7-8-13(15(22)10-12)20-24-17(14-4-1-2-5-18(14)25-20)11-16(23-24)19-6-3-9-26-19/h1-10,17,20H,11H2
InChIKeyQHOGPGRCYZYVKW-UHFFFAOYSA-N
MW401.32 g/mol
LogP6.30
Rot. Bonds2

About 5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3121955) has the molecular formula C20H14Cl2N2OS and a molecular weight of 401.32 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3121955
Molecular FormulaC20H14Cl2N2OS
Molecular Weight401.32 g/mol
Exact Mass400.02
IUPAC Name5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c(Cl)c1
InChIInChI=1S/C20H14Cl2N2OS/c21-12-7-8-13(15(22)10-12)20-24-17(14-4-1-2-5-18(14)25-20)11-16(23-24)19-6-3-9-26-19/h1-10,17,20H,11H2
InChIKeyQHOGPGRCYZYVKW-UHFFFAOYSA-N
XLogP6.30
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 3121955) is 5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc(C2Oc3ccccc3C3CC(c4cccs4)=NN32)c(Cl)c1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is QHOGPGRCYZYVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2OS/c21-12-7-8-13(15(22)10-12)20-24-17(14-4-1-2-5-18(14)25-20)11-16(23-24)19-6-3-9-26-19/h1-10,17,20H,11H2.
What are the key properties of 5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 401.32 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3121955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).