N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline

C29H25N3 — CID 59515054

IUPACN,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline
SMILESCN(C)c1ccc(-n2nc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H25N3/c1-31(2)25-18-20-26(21-19-25)32-29(24-16-10-5-11-17-24)27(22-12-6-3-7-13-22)28(30-32)23-14-8-4-9-15-23/h3-21H,1-2H3
InChIKeyBRBMABIIMRKNDO-UHFFFAOYSA-N
MW415.54 g/mol
LogP6.94
Rot. Bonds5

About N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline

N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline (PubChem CID 59515054) has the molecular formula C29H25N3 and a molecular weight of 415.54 g/mol. Its IUPAC name is N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline
PubChem CID59515054
Molecular FormulaC29H25N3
Molecular Weight415.54 g/mol
Exact Mass415.20
IUPAC NameN,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline
SMILESCN(C)c1ccc(-n2nc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H25N3/c1-31(2)25-18-20-26(21-19-25)32-29(24-16-10-5-11-17-24)27(22-12-6-3-7-13-22)28(30-32)23-14-8-4-9-15-23/h3-21H,1-2H3
InChIKeyBRBMABIIMRKNDO-UHFFFAOYSA-N
XLogP6.94
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline (CID 59515054) is N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline is CN(C)c1ccc(-n2nc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline?
The InChIKey is BRBMABIIMRKNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3/c1-31(2)25-18-20-26(21-19-25)32-29(24-16-10-5-11-17-24)27(22-12-6-3-7-13-22)28(30-32)23-14-8-4-9-15-23/h3-21H,1-2H3.
What are the key properties of N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline?
N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline has a molecular weight of 415.54 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(3,4,5-triphenylpyrazol-1-yl)aniline is sourced from PubChem (CID 59515054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).