4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline

C20H19N5 — CID 82558636

IUPAC4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline
SMILESNc1ccc(Cc2nccn2Cc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C20H19N5/c21-18-8-6-16(7-9-18)12-20-22-10-11-24(20)14-17-13-23-25(15-17)19-4-2-1-3-5-19/h1-11,13,15H,12,14,21H2
InChIKeyAFFOBWFYXCPRBG-UHFFFAOYSA-N
MW329.41 g/mol
LogP3.29
Rot. Bonds5

About 4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline

4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline (PubChem CID 82558636) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline
PubChem CID82558636
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline
SMILESNc1ccc(Cc2nccn2Cc2cnn(-c3ccccc3)c2)cc1
InChIInChI=1S/C20H19N5/c21-18-8-6-16(7-9-18)12-20-22-10-11-24(20)14-17-13-23-25(15-17)19-4-2-1-3-5-19/h1-11,13,15H,12,14,21H2
InChIKeyAFFOBWFYXCPRBG-UHFFFAOYSA-N
XLogP3.29
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]ethanamine
CID 62223380
2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561518
2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide
CID 82558446
4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82557919
4-[[1-[[3-(aminomethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558654
4-[[2-[(3,5-dichlorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558475
2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558661
2-[2-[(4-aminophenyl)methyl]imidazol-1-yl]acetic acid
CID 82558589
2-[(1-phenylpyrazol-4-yl)methyl]pyrazol-3-amine
CID 16790422
[1-[(4-aminophenyl)methyl]imidazol-2-yl]methanol
CID 69208976
4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline
CID 82558650
4-[(1-butylimidazol-2-yl)methyl]aniline
CID 70226116

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline?
The IUPAC name of 4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline (CID 82558636) is 4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline.
What is the SMILES notation for 4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline?
The canonical SMILES for 4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline is Nc1ccc(Cc2nccn2Cc2cnn(-c3ccccc3)c2)cc1.
What is the InChIKey of 4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline?
The InChIKey is AFFOBWFYXCPRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c21-18-8-6-16(7-9-18)12-20-22-10-11-24(20)14-17-13-23-25(15-17)19-4-2-1-3-5-19/h1-11,13,15H,12,14,21H2.
What are the key properties of 4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline?
4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline has a molecular weight of 329.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline is sourced from PubChem (CID 82558636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).