5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide

C27H26N5O2+ — CID 169300421

IUPAC5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCOc1ccc2[nH]c[n+](-c3ccc(CNC(=O)c4cnn(C)c4Cc4ccccc4)cc3)c2c1
InChIInChI=1S/C27H25N5O2/c1-31-25(14-19-6-4-3-5-7-19)23(17-30-31)27(33)28-16-20-8-10-21(11-9-20)32-18-29-24-13-12-22(34-2)15-26(24)32/h3-13,15,17-18H,14,16H2,1-2H3,(H,28,33)/p+1
InChIKeyFLMGJPAKOGELEJ-UHFFFAOYSA-O
MW452.54 g/mol
LogP3.71
Rot. Bonds7

About 5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide

5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 169300421) has the molecular formula C27H26N5O2+ and a molecular weight of 452.54 g/mol. Its IUPAC name is 5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
PubChem CID169300421
Molecular FormulaC27H26N5O2+
Molecular Weight452.54 g/mol
Exact Mass452.21
IUPAC Name5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCOc1ccc2[nH]c[n+](-c3ccc(CNC(=O)c4cnn(C)c4Cc4ccccc4)cc3)c2c1
InChIInChI=1S/C27H25N5O2/c1-31-25(14-19-6-4-3-5-7-19)23(17-30-31)27(33)28-16-20-8-10-21(11-9-20)32-18-29-24-13-12-22(34-2)15-26(24)32/h3-13,15,17-18H,14,16H2,1-2H3,(H,28,33)/p+1
InChIKeyFLMGJPAKOGELEJ-UHFFFAOYSA-O
XLogP3.71
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-1-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]pyrazole-4-carboxamide
CID 166233967
5-benzyl-1-methyl-N-[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methyl]pyrazole-4-carboxamide
CID 166341062
5-benzyl-1-methyl-N-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 170040077
N-benzyl-6-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 18473067
5-amino-N-benzyl-1-methylpyrazole-4-carboxamide
CID 13174826
5-benzyl-1-methyl-N-[[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 167833868
1-methyl-N-[(4-phenoxyphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 60618949
5-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-1-methylpyrazole-4-carboxamide
CID 166233654
5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630563
N-[2-amino-2-(2,4-difluorophenyl)ethyl]-5-benzyl-1-methylpyrazole-4-carboxamide
CID 166327534
N-[(4-methoxyphenyl)methyl]-1-methyl-6-[2-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802696
3-[4-[[(5-benzyl-1-methylpyrazole-4-carbonyl)amino]methyl]phenyl]-N-[2-(dimethylamino)ethyl]benzimidazole-5-carboxamide
CID 170040091

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide (CID 169300421) is 5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide is COc1ccc2[nH]c[n+](-c3ccc(CNC(=O)c4cnn(C)c4Cc4ccccc4)cc3)c2c1.
What is the InChIKey of 5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is FLMGJPAKOGELEJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25N5O2/c1-31-25(14-19-6-4-3-5-7-19)23(17-30-31)27(33)28-16-20-8-10-21(11-9-20)32-18-29-24-13-12-22(34-2)15-26(24)32/h3-13,15,17-18H,14,16H2,1-2H3,(H,28,33)/p+1.
What are the key properties of 5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide?
5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[[4-(6-methoxy-3H-benzimidazol-1-ium-1-yl)phenyl]methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 169300421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).