(E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine

C27H25Cl2N3 — CID 139061636

IUPAC(E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine
SMILESCC(C)(C)c1nn(-c2ccccc2)c(/N=C/c2ccc(Cl)cc2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H25Cl2N3/c1-27(2,3)25-24(17-19-9-13-21(28)14-10-19)26(30-18-20-11-15-22(29)16-12-20)32(31-25)23-7-5-4-6-8-23/h4-16,18H,17H2,1-3H3/b30-18+
InChIKeyCRSUJXDVBYQWDT-UXHLAJHPSA-N
MW462.42 g/mol
LogP7.82
Rot. Bonds5

About (E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine

(E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine (PubChem CID 139061636) has the molecular formula C27H25Cl2N3 and a molecular weight of 462.42 g/mol. Its IUPAC name is (E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine
PubChem CID139061636
Molecular FormulaC27H25Cl2N3
Molecular Weight462.42 g/mol
Exact Mass461.14
IUPAC Name(E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine
SMILESCC(C)(C)c1nn(-c2ccccc2)c(/N=C/c2ccc(Cl)cc2)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H25Cl2N3/c1-27(2,3)25-24(17-19-9-13-21(28)14-10-19)26(30-18-20-11-15-22(29)16-12-20)32(31-25)23-7-5-4-6-8-23/h4-16,18H,17H2,1-3H3/b30-18+
InChIKeyCRSUJXDVBYQWDT-UXHLAJHPSA-N
XLogP7.82
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine?
The IUPAC name of (E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine (CID 139061636) is (E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine.
What is the SMILES notation for (E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine?
The canonical SMILES for (E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine is CC(C)(C)c1nn(-c2ccccc2)c(/N=C/c2ccc(Cl)cc2)c1Cc1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine?
The InChIKey is CRSUJXDVBYQWDT-UXHLAJHPSA-N. The full InChI is InChI=1S/C27H25Cl2N3/c1-27(2,3)25-24(17-19-9-13-21(28)14-10-19)26(30-18-20-11-15-22(29)16-12-20)32(31-25)23-7-5-4-6-8-23/h4-16,18H,17H2,1-3H3/b30-18+.
What are the key properties of (E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine?
(E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine has a molecular weight of 462.42 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-tert-butyl-4-[(4-chlorophenyl)methyl]-1-phenylpyrazol-5-yl]-1-(4-chlorophenyl)methanimine is sourced from PubChem (CID 139061636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).