N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

C18H18BrN7O — CID 90601068

IUPACN-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1CCCN(c2ccc(-n3cncn3)nn2)C1
InChIInChI=1S/C18H18BrN7O/c19-14-4-1-5-15(9-14)22-18(27)13-3-2-8-25(10-13)16-6-7-17(24-23-16)26-12-20-11-21-26/h1,4-7,9,11-13H,2-3,8,10H2,(H,22,27)
InChIKeyCOBISVYTCNEXEK-UHFFFAOYSA-N
MW428.29 g/mol
LogP2.67
Rot. Bonds4

About N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide

N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (PubChem CID 90601068) has the molecular formula C18H18BrN7O and a molecular weight of 428.29 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
PubChem CID90601068
Molecular FormulaC18H18BrN7O
Molecular Weight428.29 g/mol
Exact Mass427.08
IUPAC NameN-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1CCCN(c2ccc(-n3cncn3)nn2)C1
InChIInChI=1S/C18H18BrN7O/c19-14-4-1-5-15(9-14)22-18(27)13-3-2-8-25(10-13)16-6-7-17(24-23-16)26-12-20-11-21-26/h1,4-7,9,11-13H,2-3,8,10H2,(H,22,27)
InChIKeyCOBISVYTCNEXEK-UHFFFAOYSA-N
XLogP2.67
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600711
N-(3-bromophenyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118516
N-(3-bromophenyl)-1-(6-imidazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514823
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601109
N-naphthalen-1-yl-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601037
(3S)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97428826
N-(1,3-thiazol-2-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601007
N-(3-methyl-1,2-oxazol-5-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601098
N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601204
(3R)-N-(5-methyl-2-phenylpyrazol-3-yl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 97428843
N-(3-acetylphenyl)-1-(6-pyrazol-1-ylpyridazin-3-yl)piperidine-3-carboxamide
CID 90514404
methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 97428784

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The IUPAC name of N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide (CID 90601068) is N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is O=C(Nc1cccc(Br)c1)C1CCCN(c2ccc(-n3cncn3)nn2)C1.
What is the InChIKey of N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
The InChIKey is COBISVYTCNEXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN7O/c19-14-4-1-5-15(9-14)22-18(27)13-3-2-8-25(10-13)16-6-7-17(24-23-16)26-12-20-11-21-26/h1,4-7,9,11-13H,2-3,8,10H2,(H,22,27).
What are the key properties of N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide?
N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide has a molecular weight of 428.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90601068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).