4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C25H19ClF3N3O2 — CID 146932243

IUPAC4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESC/N=C/c1cccc(-c2c(-c3cc(OCc4ccc(Cl)cc4)ccc3O)n[nH]c2C(F)(F)F)c1
InChIInChI=1S/C25H19ClF3N3O2/c1-30-13-16-3-2-4-17(11-16)22-23(31-32-24(22)25(27,28)29)20-12-19(9-10-21(20)33)34-14-15-5-7-18(26)8-6-15/h2-13,33H,14H2,1H3,(H,31,32)/b30-13+
InChIKeyAFGFRHPWOKWPJD-VVEOGCPPSA-N
MW485.89 g/mol
LogP6.75
Rot. Bonds6

About 4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 146932243) has the molecular formula C25H19ClF3N3O2 and a molecular weight of 485.89 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID146932243
Molecular FormulaC25H19ClF3N3O2
Molecular Weight485.89 g/mol
Exact Mass485.11
IUPAC Name4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESC/N=C/c1cccc(-c2c(-c3cc(OCc4ccc(Cl)cc4)ccc3O)n[nH]c2C(F)(F)F)c1
InChIInChI=1S/C25H19ClF3N3O2/c1-30-13-16-3-2-4-17(11-16)22-23(31-32-24(22)25(27,28)29)20-12-19(9-10-21(20)33)34-14-15-5-7-18(26)8-6-15/h2-13,33H,14H2,1H3,(H,31,32)/b30-13+
InChIKeyAFGFRHPWOKWPJD-VVEOGCPPSA-N
XLogP6.75
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.89
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chlorophenyl)methoxy]-2-[4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183413
5-[(4-chlorophenyl)methoxy]-2-[4-[2-chloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183421
5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 2015794
2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-methoxyphenol
CID 1416432
4-[(4-chlorophenyl)methoxy]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 137183395
2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol
CID 137196382
3-[5-[1,1-bis(phosphanyl)ethyl]-3-[2-hydroxy-5-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazol-4-yl]benzonitrile
CID 166901311
5-methoxy-2-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 943784
2-[4-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2-fluorophenyl)methoxy]phenol
CID 135652185
(NZ)-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91681560
5-[(4-chlorophenyl)methoxy]-2-[1-methyl-4-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 137183302
4-[(4-chlorophenyl)methoxy]benzene-1,2-diol
CID 139941742

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 146932243) is 4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is C/N=C/c1cccc(-c2c(-c3cc(OCc4ccc(Cl)cc4)ccc3O)n[nH]c2C(F)(F)F)c1.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is AFGFRHPWOKWPJD-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H19ClF3N3O2/c1-30-13-16-3-2-4-17(11-16)22-23(31-32-24(22)25(27,28)29)20-12-19(9-10-21(20)33)34-14-15-5-7-18(26)8-6-15/h2-13,33H,14H2,1H3,(H,31,32)/b30-13+.
What are the key properties of 4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 485.89 g/mol, XLogP of 6.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-2-[4-[3-(methyliminomethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 146932243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).