2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C23H17ClF2N2O2 — CID 4571589

IUPAC2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFC(F)Oc1ccc(C2Oc3ccccc3C3CC(c4ccc(Cl)cc4)=NN32)cc1
InChIInChI=1S/C23H17ClF2N2O2/c24-16-9-5-14(6-10-16)19-13-20-18-3-1-2-4-21(18)30-22(28(20)27-19)15-7-11-17(12-8-15)29-23(25)26/h1-12,20,22-23H,13H2
InChIKeyXHTIYMJMMBWIKS-UHFFFAOYSA-N
MW426.85 g/mol
LogP6.18
Rot. Bonds4

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

2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4571589) has the molecular formula C23H17ClF2N2O2 and a molecular weight of 426.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID4571589
Molecular FormulaC23H17ClF2N2O2
Molecular Weight426.85 g/mol
Exact Mass426.09
IUPAC Name2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESFC(F)Oc1ccc(C2Oc3ccccc3C3CC(c4ccc(Cl)cc4)=NN32)cc1
InChIInChI=1S/C23H17ClF2N2O2/c24-16-9-5-14(6-10-16)19-13-20-18-3-1-2-4-21(18)30-22(28(20)27-19)15-7-11-17(12-8-15)29-23(25)26/h1-12,20,22-23H,13H2
InChIKeyXHTIYMJMMBWIKS-UHFFFAOYSA-N
XLogP6.18
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.85
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bS)-2-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7211234
(5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98696044
(5R,10bR)-2-(4-chlorophenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453903
(5R,10bR)-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454145
(5S,10bR)-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124723236
5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3788683
(5S,10bS)-2-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93233073
(5S,10bS)-2-(4-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7367707
(5S,10bS)-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40806153
5-(4-chlorophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4189353
(5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40905263
(5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40839140

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4571589) is 2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is FC(F)Oc1ccc(C2Oc3ccccc3C3CC(c4ccc(Cl)cc4)=NN32)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is XHTIYMJMMBWIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O2/c24-16-9-5-14(6-10-16)19-13-20-18-3-1-2-4-21(18)30-22(28(20)27-19)15-7-11-17(12-8-15)29-23(25)26/h1-12,20,22-23H,13H2.
What are the key properties of 2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 426.85 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4571589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).