[4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone

C38H28N4O2 — CID 144790733

IUPAC[4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccc(C(O)c6ccccc6)cc5)[nH]n4)c3)n[nH]2)cc1
InChIInChI=1S/C38H28N4O2/c43-37(27-8-3-1-4-9-27)29-18-14-25(15-19-29)33-23-35(41-39-33)31-12-7-13-32(22-31)36-24-34(40-42-36)26-16-20-30(21-17-26)38(44)28-10-5-2-6-11-28/h1-24,37,43H,(H,39,41)(H,40,42)
InChIKeyQOBNXTAPPFTQOO-UHFFFAOYSA-N
MW572.67 g/mol
LogP8.11
Rot. Bonds8

About [4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone

[4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone (PubChem CID 144790733) has the molecular formula C38H28N4O2 and a molecular weight of 572.67 g/mol. Its IUPAC name is [4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone
PubChem CID144790733
Molecular FormulaC38H28N4O2
Molecular Weight572.67 g/mol
Exact Mass572.22
IUPAC Name[4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccc(C(O)c6ccccc6)cc5)[nH]n4)c3)n[nH]2)cc1
InChIInChI=1S/C38H28N4O2/c43-37(27-8-3-1-4-9-27)29-18-14-25(15-19-29)33-23-35(41-39-33)31-12-7-13-32(22-31)36-24-34(40-42-36)26-16-20-30(21-17-26)38(44)28-10-5-2-6-11-28/h1-24,37,43H,(H,39,41)(H,40,42)
InChIKeyQOBNXTAPPFTQOO-UHFFFAOYSA-N
XLogP8.11
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 58.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2E)-2-[[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
CID 122414068
(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 122414069
(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 122414073
(E)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
CID 122414096
(E)-3-[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
CID 122414100
(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-[3-(hydroxymethyl)-5-methylphenyl]prop-2-en-1-one
CID 122414102
(E)-1-(4-fluoro-3-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414132
(E)-3-[3-[3,4-bis(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 122414136
(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 122414140
(E)-1-(2-fluoro-4-methylphenyl)-3-[3-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414144
(E)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]-1-(2-fluoro-4-methylphenyl)prop-2-en-1-one
CID 122414146
(E)-1-(3,4-dimethylphenyl)-3-[3-[2-fluoro-4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl]prop-2-en-1-one
CID 122414153

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone?
The IUPAC name of [4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone (CID 144790733) is [4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccc(C(O)c6ccccc6)cc5)[nH]n4)c3)n[nH]2)cc1.
What is the InChIKey of [4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone?
The InChIKey is QOBNXTAPPFTQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N4O2/c43-37(27-8-3-1-4-9-27)29-18-14-25(15-19-29)33-23-35(41-39-33)31-12-7-13-32(22-31)36-24-34(40-42-36)26-16-20-30(21-17-26)38(44)28-10-5-2-6-11-28/h1-24,37,43H,(H,39,41)(H,40,42).
What are the key properties of [4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone?
[4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone has a molecular weight of 572.67 g/mol, XLogP of 8.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-[5-[4-[hydroxy(phenyl)methyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazol-5-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 144790733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).