2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol

C23H18ClN3O — CID 1239935

IUPAC2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol
SMILESCc1nn(-c2ccccc2)c(N=Cc2ccccc2O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O/c1-16-22(17-11-13-19(24)14-12-17)23(25-15-18-7-5-6-10-21(18)28)27(26-16)20-8-3-2-4-9-20/h2-15,28H,1H3
InChIKeyKTBOXGBFAHGMJP-UHFFFAOYSA-N
MW387.87 g/mol
LogP5.96
Rot. Bonds4

About 2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol

2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol (PubChem CID 1239935) has the molecular formula C23H18ClN3O and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol
PubChem CID1239935
Molecular FormulaC23H18ClN3O
Molecular Weight387.87 g/mol
Exact Mass387.11
IUPAC Name2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol
SMILESCc1nn(-c2ccccc2)c(N=Cc2ccccc2O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O/c1-16-22(17-11-13-19(24)14-12-17)23(25-15-18-7-5-6-10-21(18)28)27(26-16)20-8-3-2-4-9-20/h2-15,28H,1H3
InChIKeyKTBOXGBFAHGMJP-UHFFFAOYSA-N
XLogP5.96
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol?
The IUPAC name of 2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol (CID 1239935) is 2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol is Cc1nn(-c2ccccc2)c(N=Cc2ccccc2O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol?
The InChIKey is KTBOXGBFAHGMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O/c1-16-22(17-11-13-19(24)14-12-17)23(25-15-18-7-5-6-10-21(18)28)27(26-16)20-8-3-2-4-9-20/h2-15,28H,1H3.
What are the key properties of 2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol?
2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol has a molecular weight of 387.87 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-3-methyl-1-phenylpyrazol-5-yl]iminomethyl]phenol is sourced from PubChem (CID 1239935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).