4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline

C25H20N6 — CID 123385041

IUPAC4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline
SMILES[C-]#[N+]c1cc(-c2cccnc2)nn1-c1ccc(NCc2cc3ccccc3n2C)cc1
InChIInChI=1S/C25H20N6/c1-26-25-15-23(19-7-5-13-27-16-19)29-31(25)21-11-9-20(10-12-21)28-17-22-14-18-6-3-4-8-24(18)30(22)2/h3-16,28H,17H2,2H3
InChIKeyQXKWRRLVCPODBI-UHFFFAOYSA-N
MW404.48 g/mol
LogP5.59
Rot. Bonds5

About 4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline

4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline (PubChem CID 123385041) has the molecular formula C25H20N6 and a molecular weight of 404.48 g/mol. Its IUPAC name is 4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline
PubChem CID123385041
Molecular FormulaC25H20N6
Molecular Weight404.48 g/mol
Exact Mass404.17
IUPAC Name4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline
SMILES[C-]#[N+]c1cc(-c2cccnc2)nn1-c1ccc(NCc2cc3ccccc3n2C)cc1
InChIInChI=1S/C25H20N6/c1-26-25-15-23(19-7-5-13-27-16-19)29-31(25)21-11-9-20(10-12-21)28-17-22-14-18-6-3-4-8-24(18)30(22)2/h3-16,28H,17H2,2H3
InChIKeyQXKWRRLVCPODBI-UHFFFAOYSA-N
XLogP5.59
TPSA52.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline 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 4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline?
The IUPAC name of 4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline (CID 123385041) is 4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline.
What is the SMILES notation for 4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline?
The canonical SMILES for 4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline is [C-]#[N+]c1cc(-c2cccnc2)nn1-c1ccc(NCc2cc3ccccc3n2C)cc1.
What is the InChIKey of 4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline?
The InChIKey is QXKWRRLVCPODBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6/c1-26-25-15-23(19-7-5-13-27-16-19)29-31(25)21-11-9-20(10-12-21)28-17-22-14-18-6-3-4-8-24(18)30(22)2/h3-16,28H,17H2,2H3.
What are the key properties of 4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline?
4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline has a molecular weight of 404.48 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-isocyano-3-pyridin-3-ylpyrazol-1-yl)-N-[(1-methylindol-2-yl)methyl]aniline is sourced from PubChem (CID 123385041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).