2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide

C19H16N8 — CID 70080992

IUPAC2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(-n5cccn5)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C19H16N8/c20-19(21)11-2-4-13-15(8-11)25-17(23-13)10-18-24-14-5-3-12(9-16(14)26-18)27-7-1-6-22-27/h1-9H,10H2,(H3,20,21)(H,23,25)(H,24,26)
InChIKeyFKPZEZAFPFAZOO-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.50
Rot. Bonds4

About 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide

2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 70080992) has the molecular formula C19H16N8 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
PubChem CID70080992
Molecular FormulaC19H16N8
Molecular Weight356.39 g/mol
Exact Mass356.15
IUPAC Name2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(-n5cccn5)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C19H16N8/c20-19(21)11-2-4-13-15(8-11)25-17(23-13)10-18-24-14-5-3-12(9-16(14)26-18)27-7-1-6-22-27/h1-9H,10H2,(H3,20,21)(H,23,25)(H,24,26)
InChIKeyFKPZEZAFPFAZOO-UHFFFAOYSA-N
XLogP2.50
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.50
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (CID 70080992) is 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(-n5cccn5)cc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is FKPZEZAFPFAZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8/c20-19(21)11-2-4-13-15(8-11)25-17(23-13)10-18-24-14-5-3-12(9-16(14)26-18)27-7-1-6-22-27/h1-9H,10H2,(H3,20,21)(H,23,25)(H,24,26).
What are the key properties of 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?
2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 356.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 70080992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).