(5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C25H22Cl2N2O2 — CID 40805781

IUPAC(5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1
InChIInChI=1S/C25H22Cl2N2O2/c1-2-12-30-19-10-8-17(9-11-19)25-29-23(15-22(28-29)16-6-4-3-5-7-16)20-13-18(26)14-21(27)24(20)31-25/h3-11,13-14,23,25H,2,12,15H2,1H3/t23-,25-/m0/s1
InChIKeyGSMMDYXGJMBJND-ZCYQVOJMSA-N
MW453.37 g/mol
LogP7.02
Rot. Bonds5

About (5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40805781) has the molecular formula C25H22Cl2N2O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is (5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40805781
Molecular FormulaC25H22Cl2N2O2
Molecular Weight453.37 g/mol
Exact Mass452.11
IUPAC Name(5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1
InChIInChI=1S/C25H22Cl2N2O2/c1-2-12-30-19-10-8-17(9-11-19)25-29-23(15-22(28-29)16-6-4-3-5-7-16)20-13-18(26)14-21(27)24(20)31-25/h3-11,13-14,23,25H,2,12,15H2,1H3/t23-,25-/m0/s1
InChIKeyGSMMDYXGJMBJND-ZCYQVOJMSA-N
XLogP7.02
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bS)-2-(4-bromophenyl)-7,9-dichloro-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836756
(5R,10bS)-7,9-dichloro-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40830986
5-(4-bromophenyl)-7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3318137
(5S,10bS)-7,9-dichloro-5-(4-fluorophenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7407306
4-(7,9-dichloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-N,N-dimethylaniline
CID 4558196
(5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51711377
(5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40807895
(5S,10bR)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42533913
(5S,10bS)-7,9-dichloro-2-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42533911
(5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387120
(5R,10bS)-7,9-dichloro-2-naphthalen-2-yl-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92957431
5-(4-tert-butylphenyl)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3706277

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40805781) is (5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1.
What is the InChIKey of (5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is GSMMDYXGJMBJND-ZCYQVOJMSA-N. The full InChI is InChI=1S/C25H22Cl2N2O2/c1-2-12-30-19-10-8-17(9-11-19)25-29-23(15-22(28-29)16-6-4-3-5-7-16)20-13-18(26)14-21(27)24(20)31-25/h3-11,13-14,23,25H,2,12,15H2,1H3/t23-,25-/m0/s1.
What are the key properties of (5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 453.37 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-7,9-dichloro-2-phenyl-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40805781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).