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

C29H21ClN8O — CID 23646207

IUPAC1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(-c3cccnc3)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)ccc43)cc2)c1
InChIInChI=1S/C29H21ClN8O/c30-20-6-11-26-25(14-20)34-17-37(26)22-9-7-21(8-10-22)35-29(39)27-15-24(19-4-2-12-33-16-19)36-38(27)23-5-1-3-18(13-23)28(31)32/h1-17H,(H3,31,32)(H,35,39)
InChIKeyYKXILNHOJFGFJF-UHFFFAOYSA-N
MW533.00 g/mol
LogP5.46
Rot. Bonds6

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

1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide (PubChem CID 23646207) has the molecular formula C29H21ClN8O and a molecular weight of 533.00 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide
PubChem CID23646207
Molecular FormulaC29H21ClN8O
Molecular Weight533.00 g/mol
Exact Mass532.15
IUPAC Name1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(-c3cccnc3)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)ccc43)cc2)c1
InChIInChI=1S/C29H21ClN8O/c30-20-6-11-26-25(14-20)34-17-37(26)22-9-7-21(8-10-22)35-29(39)27-15-24(19-4-2-12-33-16-19)36-38(27)23-5-1-3-18(13-23)28(31)32/h1-17H,(H3,31,32)(H,35,39)
InChIKeyYKXILNHOJFGFJF-UHFFFAOYSA-N
XLogP5.46
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.00
LogP ≤ 55.46
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 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide?
The IUPAC name of 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide (CID 23646207) is 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(-c3cccnc3)cc2C(=O)Nc2ccc(-n3cnc4cc(Cl)ccc43)cc2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide?
The InChIKey is YKXILNHOJFGFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN8O/c30-20-6-11-26-25(14-20)34-17-37(26)22-9-7-21(8-10-22)35-29(39)27-15-24(19-4-2-12-33-16-19)36-38(27)23-5-1-3-18(13-23)28(31)32/h1-17H,(H3,31,32)(H,35,39).
What are the key properties of 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide?
1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide has a molecular weight of 533.00 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-N-[4-(5-chlorobenzimidazol-1-yl)phenyl]-3-pyridin-3-ylpyrazole-5-carboxamide is sourced from PubChem (CID 23646207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).