2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol

C31H26Cl2N4O2 — CID 53306274

IUPAC2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol
SMILESOc1ccc(Cc2ccc(O)c(C3CC(c4ccc(Cl)cc4)=NN3)c2)cc1C1CC(c2ccc(Cl)cc2)=NN1
InChIInChI=1S/C31H26Cl2N4O2/c32-22-7-3-20(4-8-22)26-16-28(36-34-26)24-14-18(1-11-30(24)38)13-19-2-12-31(39)25(15-19)29-17-27(35-37-29)21-5-9-23(33)10-6-21/h1-12,14-15,28-29,36-39H,13,16-17H2
InChIKeyINMQHLIMMGRRJC-UHFFFAOYSA-N
MW557.48 g/mol
LogP6.87
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol

2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol (PubChem CID 53306274) has the molecular formula C31H26Cl2N4O2 and a molecular weight of 557.48 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol
PubChem CID53306274
Molecular FormulaC31H26Cl2N4O2
Molecular Weight557.48 g/mol
Exact Mass556.14
IUPAC Name2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol
SMILESOc1ccc(Cc2ccc(O)c(C3CC(c4ccc(Cl)cc4)=NN3)c2)cc1C1CC(c2ccc(Cl)cc2)=NN1
InChIInChI=1S/C31H26Cl2N4O2/c32-22-7-3-20(4-8-22)26-16-28(36-34-26)24-14-18(1-11-30(24)38)13-19-2-12-31(39)25(15-19)29-17-27(35-37-29)21-5-9-23(33)10-6-21/h1-12,14-15,28-29,36-39H,13,16-17H2
InChIKeyINMQHLIMMGRRJC-UHFFFAOYSA-N
XLogP6.87
TPSA89.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.48
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol?
The IUPAC name of 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol (CID 53306274) is 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol is Oc1ccc(Cc2ccc(O)c(C3CC(c4ccc(Cl)cc4)=NN3)c2)cc1C1CC(c2ccc(Cl)cc2)=NN1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol?
The InChIKey is INMQHLIMMGRRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O2/c32-22-7-3-20(4-8-22)26-16-28(36-34-26)24-14-18(1-11-30(24)38)13-19-2-12-31(39)25(15-19)29-17-27(35-37-29)21-5-9-23(33)10-6-21/h1-12,14-15,28-29,36-39H,13,16-17H2.
What are the key properties of 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol?
2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol has a molecular weight of 557.48 g/mol, XLogP of 6.87, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-[[3-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-4-hydroxyphenyl]methyl]phenol is sourced from PubChem (CID 53306274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).