2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid

C21H18N4O2 — CID 56919152

IUPAC2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nccn1Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H18N4O2/c26-21(27)19-9-5-4-8-18(19)20-22-10-11-24(20)13-17-12-23-25(15-17)14-16-6-2-1-3-7-16/h1-12,15H,13-14H2,(H,26,27)
InChIKeyHMULRTYMNKFPPB-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.54
Rot. Bonds6

About 2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid

2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid (PubChem CID 56919152) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid
PubChem CID56919152
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1nccn1Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H18N4O2/c26-21(27)19-9-5-4-8-18(19)20-22-10-11-24(20)13-17-12-23-25(15-17)14-16-6-2-1-3-7-16/h1-12,15H,13-14H2,(H,26,27)
InChIKeyHMULRTYMNKFPPB-UHFFFAOYSA-N
XLogP3.54
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[2-Propyl-5-(1-propylbenzimidazol-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 76328690
p38|A MAPK/CK1|A inhibitor-1
CID 76332540
US10273222, Example 15
CID 90407430
US10273222, Example 46
CID 90407832
2-[4-[(2-Butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 20604663
US11352340, Example 33
CID 129315408
US11352340, Example 34
CID 129315584
US11352340, Example 35
CID 129315799
2-[3-[[4-(Dimethylamino)imidazo[4,5-c]pyridazin-5-yl]methyl]phenyl]benzoic acid
CID 44351189
2-[(4-Pyrazolo[1,5-a]pyrimidin-7-ylpiperidin-1-yl)methyl]benzoic acid
CID 110091183
4-[4-[4-[4-[(6-Aminopurin-9-yl)methyl]phenyl]triazol-1-yl]butyl]benzoic acid
CID 177372080
US11352340, Example 30
CID 129315554

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid?
The IUPAC name of 2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid (CID 56919152) is 2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid?
The canonical SMILES for 2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid is O=C(O)c1ccccc1-c1nccn1Cc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid?
The InChIKey is HMULRTYMNKFPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c26-21(27)19-9-5-4-8-18(19)20-22-10-11-24(20)13-17-12-23-25(15-17)14-16-6-2-1-3-7-16/h1-12,15H,13-14H2,(H,26,27).
What are the key properties of 2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid?
2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid has a molecular weight of 358.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl]benzoic acid is sourced from PubChem (CID 56919152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).