5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one

C12H16BrN5O — CID 115576967

IUPAC5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one
SMILESCc1cc(C)n(CCCNc2cn[nH]c(=O)c2Br)n1
InChIInChI=1S/C12H16BrN5O/c1-8-6-9(2)18(17-8)5-3-4-14-10-7-15-16-12(19)11(10)13/h6-7H,3-5H2,1-2H3,(H2,14,16,19)
InChIKeySLMXOHOIGSPPLV-UHFFFAOYSA-N
MW326.20 g/mol
LogP1.85
Rot. Bonds5

About 5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one

5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one (PubChem CID 115576967) has the molecular formula C12H16BrN5O and a molecular weight of 326.20 g/mol. Its IUPAC name is 5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one
PubChem CID115576967
Molecular FormulaC12H16BrN5O
Molecular Weight326.20 g/mol
Exact Mass325.05
IUPAC Name5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one
SMILESCc1cc(C)n(CCCNc2cn[nH]c(=O)c2Br)n1
InChIInChI=1S/C12H16BrN5O/c1-8-6-9(2)18(17-8)5-3-4-14-10-7-15-16-12(19)11(10)13/h6-7H,3-5H2,1-2H3,(H2,14,16,19)
InChIKeySLMXOHOIGSPPLV-UHFFFAOYSA-N
XLogP1.85
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-nitro-1H-pyrazol-5-amine
CID 4767618
N-[2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]ethyl]methanesulfonamide
CID 114385927
5-bromo-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-1H-pyridazin-6-one
CID 106418541
2-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methylpyridine-2,5-diamine
CID 114536202
3-bromo-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridin-2-amine
CID 114836170
4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyridine-3-carboxylic acid
CID 114537300
2-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 86816276
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitropyridin-4-amine
CID 47092350
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzonitrile
CID 115574138
3-chloro-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]benzoic acid
CID 114541167
3-(3,5-dimethylpyrazol-1-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 86808394
5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-nitroaniline
CID 114537549

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one (CID 115576967) is 5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one is Cc1cc(C)n(CCCNc2cn[nH]c(=O)c2Br)n1.
What is the InChIKey of 5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one?
The InChIKey is SLMXOHOIGSPPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O/c1-8-6-9(2)18(17-8)5-3-4-14-10-7-15-16-12(19)11(10)13/h6-7H,3-5H2,1-2H3,(H2,14,16,19).
What are the key properties of 5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one?
5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one has a molecular weight of 326.20 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 115576967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).