N-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide

C16H12BrClN6O — CID 163228322

IUPACN-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide
SMILESO=C(NC1=NNC(c2nc3ccc(Br)cc3[nH]2)C1)c1ccc(Cl)nc1
InChIInChI=1S/C16H12BrClN6O/c17-9-2-3-10-11(5-9)21-15(20-10)12-6-14(24-23-12)22-16(25)8-1-4-13(18)19-7-8/h1-5,7,12,23H,6H2,(H,20,21)(H,22,24,25)
InChIKeySMRANHYNTULGRQ-UHFFFAOYSA-N
MW419.67 g/mol
LogP3.15
Rot. Bonds2

About N-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide

N-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide (PubChem CID 163228322) has the molecular formula C16H12BrClN6O and a molecular weight of 419.67 g/mol. Its IUPAC name is N-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide
PubChem CID163228322
Molecular FormulaC16H12BrClN6O
Molecular Weight419.67 g/mol
Exact Mass417.99
IUPAC NameN-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide
SMILESO=C(NC1=NNC(c2nc3ccc(Br)cc3[nH]2)C1)c1ccc(Cl)nc1
InChIInChI=1S/C16H12BrClN6O/c17-9-2-3-10-11(5-9)21-15(20-10)12-6-14(24-23-12)22-16(25)8-1-4-13(18)19-7-8/h1-5,7,12,23H,6H2,(H,20,21)(H,22,24,25)
InChIKeySMRANHYNTULGRQ-UHFFFAOYSA-N
XLogP3.15
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide?
The IUPAC name of N-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide (CID 163228322) is N-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide.
What is the SMILES notation for N-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide?
The canonical SMILES for N-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide is O=C(NC1=NNC(c2nc3ccc(Br)cc3[nH]2)C1)c1ccc(Cl)nc1.
What is the InChIKey of N-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide?
The InChIKey is SMRANHYNTULGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN6O/c17-9-2-3-10-11(5-9)21-15(20-10)12-6-14(24-23-12)22-16(25)8-1-4-13(18)19-7-8/h1-5,7,12,23H,6H2,(H,20,21)(H,22,24,25).
What are the key properties of N-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide?
N-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide has a molecular weight of 419.67 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-bromo-1H-benzimidazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-chloropyridine-3-carboxamide is sourced from PubChem (CID 163228322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).