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

C22H18ClN3O3 — CID 135686214

IUPAC2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol
SMILESCOc1ccc(O)c(C2=NN3C(C2)c2cc(Cl)ccc2OC3c2ccncc2)c1
InChIInChI=1S/C22H18ClN3O3/c1-28-15-3-4-20(27)16(11-15)18-12-19-17-10-14(23)2-5-21(17)29-22(26(19)25-18)13-6-8-24-9-7-13/h2-11,19,22,27H,12H2,1H3
InChIKeyVELKMJFKMZZGSW-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.69
Rot. Bonds3

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

2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol (PubChem CID 135686214) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is 2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol.

Molecular Properties

Compound Name2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol
PubChem CID135686214
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol
SMILESCOc1ccc(O)c(C2=NN3C(C2)c2cc(Cl)ccc2OC3c2ccncc2)c1
InChIInChI=1S/C22H18ClN3O3/c1-28-15-3-4-20(27)16(11-15)18-12-19-17-10-14(23)2-5-21(17)29-22(26(19)25-18)13-6-8-24-9-7-13/h2-11,19,22,27H,12H2,1H3
InChIKeyVELKMJFKMZZGSW-UHFFFAOYSA-N
XLogP4.69
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

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
9-chloro-2-(4-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3433409
2-[(5R,10bR)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753544
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198
4-[(5S,10bS)-9-chloro-2-(2-hydroxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2-methoxyphenol
CID 136877943
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
2-[(5R,10bR)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136878108
(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11900934
2-[(5R,10bR)-5-pyridin-3-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methoxyphenol
CID 136753592
9-chloro-2-(4-methylphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121824
9-chloro-5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121820
9-chloro-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121683

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol?
The IUPAC name of 2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol (CID 135686214) is 2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol.
What is the SMILES notation for 2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol?
The canonical SMILES for 2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol is COc1ccc(O)c(C2=NN3C(C2)c2cc(Cl)ccc2OC3c2ccncc2)c1.
What is the InChIKey of 2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol?
The InChIKey is VELKMJFKMZZGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-28-15-3-4-20(27)16(11-15)18-12-19-17-10-14(23)2-5-21(17)29-22(26(19)25-18)13-6-8-24-9-7-13/h2-11,19,22,27H,12H2,1H3.
What are the key properties of 2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol?
2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol has a molecular weight of 407.86 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-chloro-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl)-4-methoxyphenol is sourced from PubChem (CID 135686214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).