4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

C21H16ClN3O2 — CID 136698642

IUPAC4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccncc2)cc1
InChIInChI=1S/C21H16ClN3O2/c22-15-3-6-20-17(11-15)19-12-18(13-1-4-16(26)5-2-13)24-25(19)21(27-20)14-7-9-23-10-8-14/h1-11,19,21,26H,12H2/t19-,21-/m0/s1
InChIKeyAVJQABJNILUNCY-FPOVZHCZSA-N
MW377.83 g/mol
LogP4.68
Rot. Bonds2

About 4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol

4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (PubChem CID 136698642) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.

Molecular Properties

Compound Name4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
PubChem CID136698642
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
SMILESOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccncc2)cc1
InChIInChI=1S/C21H16ClN3O2/c22-15-3-6-20-17(11-15)19-12-18(13-1-4-16(26)5-2-13)24-25(19)21(27-20)14-7-9-23-10-8-14/h1-11,19,21,26H,12H2/t19-,21-/m0/s1
InChIKeyAVJQABJNILUNCY-FPOVZHCZSA-N
XLogP4.68
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Related Compounds

(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11900934
9-chloro-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121824
9-chloro-2-(4-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3433409
(5R,10bR)-9-chloro-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453472
(5S,10bR)-9-chloro-2-naphthalen-2-yl-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92643914
2-[(5R,10bR)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136753417
(5S,10bS)-9-chloro-5-(3,4-difluorophenyl)-2-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40545399
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198
5-(4-bromophenyl)-9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121750
2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol
CID 135686214
9-chloro-5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121820
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The IUPAC name of 4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol (CID 136698642) is 4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol.
What is the SMILES notation for 4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The canonical SMILES for 4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is Oc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccncc2)cc1.
What is the InChIKey of 4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
The InChIKey is AVJQABJNILUNCY-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-15-3-6-20-17(11-15)19-12-18(13-1-4-16(26)5-2-13)24-25(19)21(27-20)14-7-9-23-10-8-14/h1-11,19,21,26H,12H2/t19-,21-/m0/s1.
What are the key properties of 4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol?
4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol has a molecular weight of 377.83 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,10bS)-9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol is sourced from PubChem (CID 136698642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).