4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol

C28H22ClN3O — CID 5010578

IUPAC4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol
SMILESOc1ccc(Cl)cc1/N=C/c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C28H22ClN3O/c29-23-13-16-28(33)26(17-23)30-19-20-11-14-24(15-12-20)32-27(22-9-5-2-6-10-22)18-25(31-32)21-7-3-1-4-8-21/h1-17,19,27,33H,18H2/b30-19+
InChIKeyLPWPUSOXBDXCQT-NDZAJKAJSA-N
MW451.96 g/mol
LogP7.15
Rot. Bonds5

About 4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol

4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol (PubChem CID 5010578) has the molecular formula C28H22ClN3O and a molecular weight of 451.96 g/mol. Its IUPAC name is 4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol.

Molecular Properties

Compound Name4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol
PubChem CID5010578
Molecular FormulaC28H22ClN3O
Molecular Weight451.96 g/mol
Exact Mass451.15
IUPAC Name4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol
SMILESOc1ccc(Cl)cc1/N=C/c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1
InChIInChI=1S/C28H22ClN3O/c29-23-13-16-28(33)26(17-23)30-19-20-11-14-24(15-12-20)32-27(22-9-5-2-6-10-22)18-25(31-32)21-7-3-1-4-8-21/h1-17,19,27,33H,18H2/b30-19+
InChIKeyLPWPUSOXBDXCQT-NDZAJKAJSA-N
XLogP7.15
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(3R)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135591660
(E)-1-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-N-pyridin-2-ylmethanimine
CID 11835018
3-[[4-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]phenol
CID 3756039
(Z)-1-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 7317499
N-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]-2-hydroxybenzamide
CID 4315527
2-(4-chlorophenyl)-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-enenitrile
CID 3445126
2,4-dichloro-6-[[3-[(3S)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl]iminomethyl]phenol
CID 135820671
1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine
CID 40901413
1-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 40877279
1-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(1-methylbenzimidazol-2-yl)methanimine
CID 40884173
1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one
CID 3445194
N-(4-chlorophenyl)-1-[4-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]methanimine
CID 4262391

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol?
The IUPAC name of 4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol (CID 5010578) is 4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol.
What is the SMILES notation for 4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol?
The canonical SMILES for 4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol is Oc1ccc(Cl)cc1/N=C/c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1.
What is the InChIKey of 4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol?
The InChIKey is LPWPUSOXBDXCQT-NDZAJKAJSA-N. The full InChI is InChI=1S/C28H22ClN3O/c29-23-13-16-28(33)26(17-23)30-19-20-11-14-24(15-12-20)32-27(22-9-5-2-6-10-22)18-25(31-32)21-7-3-1-4-8-21/h1-17,19,27,33H,18H2/b30-19+.
What are the key properties of 4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol?
4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol has a molecular weight of 451.96 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]phenol is sourced from PubChem (CID 5010578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).