(5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

C20H21ClN2O — CID 2018104

IUPAC(5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)C[C@H]1Oc2ccccc2[C@@H]2C=C(c3ccc(Cl)cc3)NN12
InChIInChI=1S/C20H21ClN2O/c1-13(2)11-20-23-18(16-5-3-4-6-19(16)24-20)12-17(22-23)14-7-9-15(21)10-8-14/h3-10,12-13,18,20,22H,11H2,1-2H3/t18-,20+/m0/s1
InChIKeyJIRLEYIOMYCTJB-AZUAARDMSA-N
MW340.85 g/mol
LogP5.01
Rot. Bonds3

About (5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 2018104) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is (5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID2018104
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name(5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)C[C@H]1Oc2ccccc2[C@@H]2C=C(c3ccc(Cl)cc3)NN12
InChIInChI=1S/C20H21ClN2O/c1-13(2)11-20-23-18(16-5-3-4-6-19(16)24-20)12-17(22-23)14-7-9-15(21)10-8-14/h3-10,12-13,18,20,22H,11H2,1-2H3/t18-,20+/m0/s1
InChIKeyJIRLEYIOMYCTJB-AZUAARDMSA-N
XLogP5.01
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,10bR)-2-(4-chlorophenyl)-5-(3-methoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2003965
2,5-diphenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 53449506
(5S,10bS)-5-(4-bromophenyl)-2-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2312867
(10bR)-2-(4-phenylphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2317737
(5S,10bR)-2-(4-bromophenyl)-5-(2-methylpropyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92915147
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-(2-methylpropyl)azanium
CID 2408005
9-chloro-2-(4-ethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5101526
6-(2-methylpropyl)-13,13-diphenyl-6,11b-dihydro-[1,3]benzoxazino[3,4-a][3,1]benzoxazine
CID 12056797
(5R,10bR)-5-(2-ethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2147821
7-methoxy-2-(4-methoxyphenyl)-5-phenyl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4564985
(4S)-2-(2-methylpropyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945971
2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121715

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine (CID 2018104) is (5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)C[C@H]1Oc2ccccc2[C@@H]2C=C(c3ccc(Cl)cc3)NN12.
What is the InChIKey of (5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is JIRLEYIOMYCTJB-AZUAARDMSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-13(2)11-20-23-18(16-5-3-4-6-19(16)24-20)12-17(22-23)14-7-9-15(21)10-8-14/h3-10,12-13,18,20,22H,11H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of (5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 340.85 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-2-(4-chlorophenyl)-5-(2-methylpropyl)-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 2018104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).