N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide

C29H22N8O — CID 23646206

IUPACN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(-c3cccnc3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C29H22N8O/c30-28(31)19-5-3-7-23(15-19)37-27(16-25(35-37)20-6-4-14-32-17-20)29(38)34-21-10-12-22(13-11-21)36-18-33-24-8-1-2-9-26(24)36/h1-18H,(H3,30,31)(H,34,38)
InChIKeyYPCCPZGSXDLRRE-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.81
Rot. Bonds6

About N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide

N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide (PubChem CID 23646206) has the molecular formula C29H22N8O and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide
PubChem CID23646206
Molecular FormulaC29H22N8O
Molecular Weight498.55 g/mol
Exact Mass498.19
IUPAC NameN-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(-c3cccnc3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1
InChIInChI=1S/C29H22N8O/c30-28(31)19-5-3-7-23(15-19)37-27(16-25(35-37)20-6-4-14-32-17-20)29(38)34-21-10-12-22(13-11-21)36-18-33-24-8-1-2-9-26(24)36/h1-18H,(H3,30,31)(H,34,38)
InChIKeyYPCCPZGSXDLRRE-UHFFFAOYSA-N
XLogP4.81
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide (CID 23646206) is N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(-c3cccnc3)cc2C(=O)Nc2ccc(-n3cnc4ccccc43)cc2)c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide?
The InChIKey is YPCCPZGSXDLRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8O/c30-28(31)19-5-3-7-23(15-19)37-27(16-25(35-37)20-6-4-14-32-17-20)29(38)34-21-10-12-22(13-11-21)36-18-33-24-8-1-2-9-26(24)36/h1-18H,(H3,30,31)(H,34,38).
What are the key properties of N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide?
N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide has a molecular weight of 498.55 g/mol, XLogP of 4.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-pyridin-3-ylpyrazole-5-carboxamide is sourced from PubChem (CID 23646206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).