1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde

C28H24F3N3O2 — CID 174614752

IUPAC1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde
SMILESCc1cccc2c1C(C=O)(c1cnn(Cc3ccccc3)c1)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C28H24F3N3O2/c1-20-6-5-9-23-17-33(15-22-10-12-25(13-11-22)36-28(29,30)31)27(19-35,26(20)23)24-14-32-34(18-24)16-21-7-3-2-4-8-21/h2-14,18-19H,15-17H2,1H3
InChIKeyGYHLHBWUCBFNLJ-UHFFFAOYSA-N
MW491.51 g/mol
LogP5.60
Rot. Bonds7

About 1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde

1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde (PubChem CID 174614752) has the molecular formula C28H24F3N3O2 and a molecular weight of 491.51 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde
PubChem CID174614752
Molecular FormulaC28H24F3N3O2
Molecular Weight491.51 g/mol
Exact Mass491.18
IUPAC Name1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde
SMILESCc1cccc2c1C(C=O)(c1cnn(Cc3ccccc3)c1)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C28H24F3N3O2/c1-20-6-5-9-23-17-33(15-22-10-12-25(13-11-22)36-28(29,30)31)27(19-35,26(20)23)24-14-32-34(18-24)16-21-7-3-2-4-8-21/h2-14,18-19H,15-17H2,1H3
InChIKeyGYHLHBWUCBFNLJ-UHFFFAOYSA-N
XLogP5.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde (CID 174614752) is 1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde is Cc1cccc2c1C(C=O)(c1cnn(Cc3ccccc3)c1)N(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde?
The InChIKey is GYHLHBWUCBFNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O2/c1-20-6-5-9-23-17-33(15-22-10-12-25(13-11-22)36-28(29,30)31)27(19-35,26(20)23)24-14-32-34(18-24)16-21-7-3-2-4-8-21/h2-14,18-19H,15-17H2,1H3.
What are the key properties of 1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde?
1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde has a molecular weight of 491.51 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-4-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174614752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).