N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine

C21H21N5 — CID 31054586

IUPACN-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine
SMILESc1ccc(-c2ccc(-c3[nH]ncc3CNCCc3cn[nH]c3)cc2)cc1
InChIInChI=1S/C21H21N5/c1-2-4-17(5-3-1)18-6-8-19(9-7-18)21-20(15-25-26-21)14-22-11-10-16-12-23-24-13-16/h1-9,12-13,15,22H,10-11,14H2,(H,23,24)(H,25,26)
InChIKeyKGYYHCJVVMWLLG-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.80
Rot. Bonds7

About N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine

N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine (PubChem CID 31054586) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine
PubChem CID31054586
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC NameN-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine
SMILESc1ccc(-c2ccc(-c3[nH]ncc3CNCCc3cn[nH]c3)cc2)cc1
InChIInChI=1S/C21H21N5/c1-2-4-17(5-3-1)18-6-8-19(9-7-18)21-20(15-25-26-21)14-22-11-10-16-12-23-24-13-16/h1-9,12-13,15,22H,10-11,14H2,(H,23,24)(H,25,26)
InChIKeyKGYYHCJVVMWLLG-UHFFFAOYSA-N
XLogP3.80
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine?
The IUPAC name of N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine (CID 31054586) is N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine?
The canonical SMILES for N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine is c1ccc(-c2ccc(-c3[nH]ncc3CNCCc3cn[nH]c3)cc2)cc1.
What is the InChIKey of N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine?
The InChIKey is KGYYHCJVVMWLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-2-4-17(5-3-1)18-6-8-19(9-7-18)21-20(15-25-26-21)14-22-11-10-16-12-23-24-13-16/h1-9,12-13,15,22H,10-11,14H2,(H,23,24)(H,25,26).
What are the key properties of N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine?
N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine has a molecular weight of 343.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-2-(1H-pyrazol-4-yl)ethanamine is sourced from PubChem (CID 31054586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).