4-[tri(pyrazol-1-yl)methyl]aniline

C32H30N14 — CID 139090539

IUPAC4-[tri(pyrazol-1-yl)methyl]aniline
SMILESNc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1.Nc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1
InChIInChI=1S/2C16H15N7/c2*17-15-6-4-14(5-7-15)16(21-11-1-8-18-21,22-12-2-9-19-22)23-13-3-10-20-23/h2*1-13H,17H2
InChIKeyMNJFZIJFDXUDOP-UHFFFAOYSA-N
MW610.69 g/mol
LogP3.23
Rot. Bonds8

About 4-[tri(pyrazol-1-yl)methyl]aniline

4-[tri(pyrazol-1-yl)methyl]aniline (PubChem CID 139090539) has the molecular formula C32H30N14 and a molecular weight of 610.69 g/mol. Its IUPAC name is 4-[tri(pyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-[tri(pyrazol-1-yl)methyl]aniline
PubChem CID139090539
Molecular FormulaC32H30N14
Molecular Weight610.69 g/mol
Exact Mass610.28
IUPAC Name4-[tri(pyrazol-1-yl)methyl]aniline
SMILESNc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1.Nc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1
InChIInChI=1S/2C16H15N7/c2*17-15-6-4-14(5-7-15)16(21-11-1-8-18-21,22-12-2-9-19-22)23-13-3-10-20-23/h2*1-13H,17H2
InChIKeyMNJFZIJFDXUDOP-UHFFFAOYSA-N
XLogP3.23
TPSA158.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[tri(pyrazol-1-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

Related Compounds

1H-Pyrazole, 1,1',1''-methylidynetris[3-phenyl-
CID 5242475
4-[Tri(pyrazol-1-yl)methyl]aniline
CID 24180282
2-[Tri(pyrazol-1-yl)methyl]aniline
CID 24179155
1,4-Bis(di(1H-pyrazol-1-yl)methyl)benzene
CID 91103256
1-[[3-[Di(pyrazol-1-yl)methyl]phenyl]-pyrazol-1-ylmethyl]pyrazole
CID 91184187
4-methyl-N-(4-methyl-2-pyrazol-1-ylphenyl)-2-pyrazol-1-ylaniline
CID 139161656
(1Z,5Z)-cycloocta-1,5-diene;rhodium;tetraphenylboranuide;4-[tri(pyrazol-1-yl)methyl]aniline
CID 139176014
bis(N,N-bis(pyrazol-1-ylmethyl)aniline);bis(dibromocadmium)
CID 139240431
bis(dibromocadmium);bis(4-methyl-N,N-bis(pyrazol-1-ylmethyl)aniline)
CID 139240432
bis(dibromocadmium);bis(3,5-dimethyl-N,N-bis(pyrazol-1-ylmethyl)aniline)
CID 139240434
3,5-dimethyl-1-[(S)-(5-methyl-3-phenylpyrazol-1-yl)-(3-phenylpyrazol-1-yl)methyl]pyrazole
CID 101085781
1H-Pyrazole, 1,1',1''-ethylidynetris[3-phenyl-
CID 12024363

Frequently Asked Questions

What is the IUPAC name of 4-[tri(pyrazol-1-yl)methyl]aniline?
The IUPAC name of 4-[tri(pyrazol-1-yl)methyl]aniline (CID 139090539) is 4-[tri(pyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 4-[tri(pyrazol-1-yl)methyl]aniline?
The canonical SMILES for 4-[tri(pyrazol-1-yl)methyl]aniline is Nc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1.Nc1ccc(C(n2cccn2)(n2cccn2)n2cccn2)cc1.
What is the InChIKey of 4-[tri(pyrazol-1-yl)methyl]aniline?
The InChIKey is MNJFZIJFDXUDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H15N7/c2*17-15-6-4-14(5-7-15)16(21-11-1-8-18-21,22-12-2-9-19-22)23-13-3-10-20-23/h2*1-13H,17H2.
What are the key properties of 4-[tri(pyrazol-1-yl)methyl]aniline?
4-[tri(pyrazol-1-yl)methyl]aniline has a molecular weight of 610.69 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tri(pyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 139090539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).