[3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

C22H18N2O3 — CID 135971398

IUPAC[3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccccc1O
InChIInChI=1S/C22H18N2O3/c25-20-12-6-4-10-16(20)18-14-19(17-11-5-7-13-21(17)26)24(23-18)22(27)15-8-2-1-3-9-15/h1-13,19,25-26H,14H2
InChIKeyRXJPNIIDZGBSLK-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.09
Rot. Bonds3

About [3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

[3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 135971398) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is [3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID135971398
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name[3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccccc1O
InChIInChI=1S/C22H18N2O3/c25-20-12-6-4-10-16(20)18-14-19(17-11-5-7-13-21(17)26)24(23-18)22(27)15-8-2-1-3-9-15/h1-13,19,25-26H,14H2
InChIKeyRXJPNIIDZGBSLK-UHFFFAOYSA-N
XLogP4.09
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1(2H)-one
CID 624420
(3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl)-(2-hydroxyphenyl)methanone
CID 3098837
[5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 2857746
N'-(1-Benzyl-4-piperidinylidene)-2-hydroxybenzohydrazide
CID 773952
[3-(2-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 2953068
[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 6737699
4-[(4-hydroxyphenyl)methyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methyl]phthalazin-1-one
CID 52937527
(3-(2-hydroxy-4-methoxyphenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 3824617
(5-(4-bromophenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 5096771
(5-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 5201255
(4E)-2-(2-hydroxybenzoyl)-4-[(2-hydroxyphenyl)methylene]-5-methyl-pyrazol-3-one
CID 135499334
N-[bis(2-hydroxyphenyl)methylideneamino]benzamide
CID 136035723

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 135971398) is [3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(c2ccccc2O)CC1c1ccccc1O.
What is the InChIKey of [3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is RXJPNIIDZGBSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c25-20-12-6-4-10-16(20)18-14-19(17-11-5-7-13-21(17)26)24(23-18)22(27)15-8-2-1-3-9-15/h1-13,19,25-26H,14H2.
What are the key properties of [3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 358.40 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 135971398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).