2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid

C25H22N2O5 — CID 42453698

IUPAC2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN23)cc1OC
InChIInChI=1S/C25H22N2O5/c1-30-22-12-17(18(25(28)29)13-23(22)31-2)24-27-20(16-10-6-7-11-21(16)32-24)14-19(26-27)15-8-4-3-5-9-15/h3-13,20,24H,14H2,1-2H3,(H,28,29)/t20-,24+/m0/s1
InChIKeyHRFVOVVFIBYZIV-GBXCKJPGSA-N
MW430.46 g/mol
LogP4.64
Rot. Bonds5

About 2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid

2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid (PubChem CID 42453698) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid
PubChem CID42453698
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN23)cc1OC
InChIInChI=1S/C25H22N2O5/c1-30-22-12-17(18(25(28)29)13-23(22)31-2)24-27-20(16-10-6-7-11-21(16)32-24)14-19(26-27)15-8-4-3-5-9-15/h3-13,20,24H,14H2,1-2H3,(H,28,29)/t20-,24+/m0/s1
InChIKeyHRFVOVVFIBYZIV-GBXCKJPGSA-N
XLogP4.64
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,10bS)-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7065360
(5R,10bR)-5-(3,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25277084
(5S,10bR)-5-(2,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26477407
(5R,10bS)-5-(5-bromo-2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837969
5-(2-methoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3901902
6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 3586605
(5R,10bS)-5-(2-methoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11907356
6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 40955817
(5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51982656
(5S,10bS)-9-bromo-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40919812
(5R,10bR)-5-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92640878
(5S,10bS)-5-(3-methoxy-4-phenylmethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454809

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid (CID 42453698) is 2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid is COc1cc(C(=O)O)c([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN23)cc1OC.
What is the InChIKey of 2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid?
The InChIKey is HRFVOVVFIBYZIV-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-30-22-12-17(18(25(28)29)13-23(22)31-2)24-27-20(16-10-6-7-11-21(16)32-24)14-19(26-27)15-8-4-3-5-9-15/h3-13,20,24H,14H2,1-2H3,(H,28,29)/t20-,24+/m0/s1.
What are the key properties of 2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid?
2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid has a molecular weight of 430.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 42453698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).