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

C21H20N6 — CID 82558446

IUPAC2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1Cn1ccnc1Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H20N6/c22-21(23)19-9-5-4-6-17(19)15-26-11-10-24-20(26)12-16-13-25-27(14-16)18-7-2-1-3-8-18/h1-11,13-14H,12,15H2,(H3,22,23)
InChIKeyDIICECZTLINBJY-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.99
Rot. Bonds6

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

2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide (PubChem CID 82558446) has the molecular formula C21H20N6 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide
PubChem CID82558446
Molecular FormulaC21H20N6
Molecular Weight356.43 g/mol
Exact Mass356.17
IUPAC Name2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1Cn1ccnc1Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H20N6/c22-21(23)19-9-5-4-6-17(19)15-26-11-10-24-20(26)12-16-13-25-27(14-16)18-7-2-1-3-8-18/h1-11,13-14H,12,15H2,(H3,22,23)
InChIKeyDIICECZTLINBJY-UHFFFAOYSA-N
XLogP2.99
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzonitrile
CID 82561518
2-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide
CID 82558374
4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline
CID 82558636
2-[[2-[2-(dimethylamino)ethyl]imidazol-1-yl]methyl]benzenecarboximidamide
CID 82557818
2-(1-phenylpyrazol-4-yl)ethanimidamide
CID 83880704
N-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]ethanamine
CID 62223380
1-phenylpyrazole-4-carboximidamide
CID 43140235
3-[(2-ethylimidazol-1-yl)methyl]pyridine-2-carboximidamide
CID 62895246
2-[[2-[(4-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82559982
2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
CID 82560231
2-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenol
CID 82559937
methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate
CID 82560938

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide (CID 82558446) is 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1Cn1ccnc1Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide?
The InChIKey is DIICECZTLINBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6/c22-21(23)19-9-5-4-6-17(19)15-26-11-10-24-20(26)12-16-13-25-27(14-16)18-7-2-1-3-8-18/h1-11,13-14H,12,15H2,(H3,22,23).
What are the key properties of 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide?
2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide has a molecular weight of 356.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1-phenylpyrazol-4-yl)methyl]imidazol-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 82558446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).