2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol

C28H21Cl2N3O — CID 135820671

IUPAC2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/c1cccc(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C28H21Cl2N3O/c29-22-14-21(28(34)25(30)16-22)18-31-23-11-7-10-20(15-23)26-17-27(19-8-3-1-4-9-19)33(32-26)24-12-5-2-6-13-24/h1-16,18,27,34H,17H2/b31-18+/t27-/m0/s1
InChIKeyBXYXBBQGHBLBFG-NXENVEDLSA-N
MW486.40 g/mol
LogP7.81
Rot. Bonds5

About 2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol

2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol (PubChem CID 135820671) has the molecular formula C28H21Cl2N3O and a molecular weight of 486.40 g/mol. Its IUPAC name is 2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol
PubChem CID135820671
Molecular FormulaC28H21Cl2N3O
Molecular Weight486.40 g/mol
Exact Mass485.11
IUPAC Name2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/c1cccc(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C28H21Cl2N3O/c29-22-14-21(28(34)25(30)16-22)18-31-23-11-7-10-20(15-23)26-17-27(19-8-3-1-4-9-19)33(32-26)24-12-5-2-6-13-24/h1-16,18,27,34H,17H2/b31-18+/t27-/m0/s1
InChIKeyBXYXBBQGHBLBFG-NXENVEDLSA-N
XLogP7.81
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[5-[3-(naphthalen-1-ylmethylideneamino)phenyl]-2-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 3743564
3-[[4-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]phenol
CID 3756039
4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol
CID 5010578
1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine
CID 40901413
5-(2,6-dichlorophenyl)-2,3-diphenyl-3,4-dihydropyrazole
CID 170722101
2,4-dichloro-6-[[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 3279697
4-[5-(4-hydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 166624752
2,4-dichloro-6-[(E)-(5-phenyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
CID 137279187
(E)-1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-pyridin-2-ylmethanimine
CID 11835018
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
2-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135772224
4-chloro-2-[(3R)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135591660

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol (CID 135820671) is 2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol is Oc1c(Cl)cc(Cl)cc1/C=N/c1cccc(C2=NN(c3ccccc3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of 2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol?
The InChIKey is BXYXBBQGHBLBFG-NXENVEDLSA-N. The full InChI is InChI=1S/C28H21Cl2N3O/c29-22-14-21(28(34)25(30)16-22)18-31-23-11-7-10-20(15-23)26-17-27(19-8-3-1-4-9-19)33(32-26)24-12-5-2-6-13-24/h1-16,18,27,34H,17H2/b31-18+/t27-/m0/s1.
What are the key properties of 2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol?
2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol has a molecular weight of 486.40 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol is sourced from PubChem (CID 135820671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).