(4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol

C24H22N2O4 — CID 1181816

IUPAC(4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
SMILESO[C@H]1C(c2ccccc2OCc2ccccc2)=NN[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N2O4/c27-24-22(17-10-11-20-21(14-17)29-13-12-28-20)25-26-23(24)18-8-4-5-9-19(18)30-15-16-6-2-1-3-7-16/h1-11,14,22,24-25,27H,12-13,15H2/t22-,24-/m1/s1
InChIKeyQWROANHOKQANMU-ISKFKSNPSA-N
MW402.45 g/mol
LogP3.45
Rot. Bonds5

About (4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol

(4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol (PubChem CID 1181816) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol.

Molecular Properties

Compound Name(4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
PubChem CID1181816
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
SMILESO[C@H]1C(c2ccccc2OCc2ccccc2)=NN[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N2O4/c27-24-22(17-10-11-20-21(14-17)29-13-12-28-20)25-26-23(24)18-8-4-5-9-19(18)30-15-16-6-2-1-3-7-16/h1-11,14,22,24-25,27H,12-13,15H2/t22-,24-/m1/s1
InChIKeyQWROANHOKQANMU-ISKFKSNPSA-N
XLogP3.45
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R,5S)-5-(4-methoxyphenyl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
CID 6976785
3-[2,4-bis(methoxymethoxy)phenyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-4-ol
CID 3712152
(4S)-6-phenylmethoxy-3,4-dihydro-2H-chromen-4-ol
CID 79014406
[(2S,3S)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)oxiran-2-yl]-(5-fluoro-2-phenylmethoxyphenyl)methanone
CID 1181808
14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
CID 11491620
(1S,2R,3S)-1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 59967873
N-benzyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-4-carboxamide
CID 52975623
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 7777989
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylmethoxybenzaldehyde
CID 172650789
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylmethoxybenzamide
CID 8799672
3-(5-chloro-2-phenylmethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
CID 58913658
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenylmethoxybenzamide
CID 9166024

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol?
The IUPAC name of (4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol (CID 1181816) is (4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol.
What is the SMILES notation for (4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol?
The canonical SMILES for (4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol is O[C@H]1C(c2ccccc2OCc2ccccc2)=NN[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol?
The InChIKey is QWROANHOKQANMU-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H22N2O4/c27-24-22(17-10-11-20-21(14-17)29-13-12-28-20)25-26-23(24)18-8-4-5-9-19(18)30-15-16-6-2-1-3-7-16/h1-11,14,22,24-25,27H,12-13,15H2/t22-,24-/m1/s1.
What are the key properties of (4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol?
(4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol has a molecular weight of 402.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylmethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol is sourced from PubChem (CID 1181816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).