2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C31H24N4O3S — CID 5221040

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESc1ccc(-n2cc(C3Oc4ccccc4C4CC(c5ccc6c(c5)OCCO6)=NN43)c(-c3cccs3)n2)cc1
InChIInChI=1S/C31H24N4O3S/c1-2-7-21(8-3-1)34-19-23(30(33-34)29-11-6-16-39-29)31-35-25(22-9-4-5-10-26(22)38-31)18-24(32-35)20-12-13-27-28(17-20)37-15-14-36-27/h1-13,16-17,19,25,31H,14-15,18H2
InChIKeyDRSLAODQTMLBHA-UHFFFAOYSA-N
MW532.63 g/mol
LogP6.61
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 5221040) has the molecular formula C31H24N4O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID5221040
Molecular FormulaC31H24N4O3S
Molecular Weight532.63 g/mol
Exact Mass532.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESc1ccc(-n2cc(C3Oc4ccccc4C4CC(c5ccc6c(c5)OCCO6)=NN43)c(-c3cccs3)n2)cc1
InChIInChI=1S/C31H24N4O3S/c1-2-7-21(8-3-1)34-19-23(30(33-34)29-11-6-16-39-29)31-35-25(22-9-4-5-10-26(22)38-31)18-24(32-35)20-12-13-27-28(17-20)37-15-14-36-27/h1-13,16-17,19,25,31H,14-15,18H2
InChIKeyDRSLAODQTMLBHA-UHFFFAOYSA-N
XLogP6.61
TPSA61.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

(5S,10bR)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7538636
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7538635
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51370319
4-[(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzonitrile
CID 25359384
(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(trifluoromethyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 32640732
4-[(5R,10bS)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzonitrile
CID 25359382
(5S,10bS)-5-(3,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92825856
(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25368214
(5S,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2,5-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25322781
2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121926
2-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol
CID 4117831
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 4553374

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 5221040) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is c1ccc(-n2cc(C3Oc4ccccc4C4CC(c5ccc6c(c5)OCCO6)=NN43)c(-c3cccs3)n2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is DRSLAODQTMLBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O3S/c1-2-7-21(8-3-1)34-19-23(30(33-34)29-11-6-16-39-29)31-35-25(22-9-4-5-10-26(22)38-31)18-24(32-35)20-12-13-27-28(17-20)37-15-14-36-27/h1-13,16-17,19,25,31H,14-15,18H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 532.63 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 5221040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).