4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one

C12H12BrN5O — CID 114433432

IUPAC4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Nc2cnn(CC)c2)c(Br)c1=O
InChIInChI=1S/C12H12BrN5O/c1-3-5-18-12(19)11(13)10(7-15-18)16-9-6-14-17(4-2)8-9/h1,6-8,16H,4-5H2,2H3
InChIKeyAQCMHNGCNBXINI-UHFFFAOYSA-N
MW322.17 g/mol
LogP1.60
Rot. Bonds4

About 4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114433432) has the molecular formula C12H12BrN5O and a molecular weight of 322.17 g/mol. Its IUPAC name is 4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114433432
Molecular FormulaC12H12BrN5O
Molecular Weight322.17 g/mol
Exact Mass321.02
IUPAC Name4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Nc2cnn(CC)c2)c(Br)c1=O
InChIInChI=1S/C12H12BrN5O/c1-3-5-18-12(19)11(13)10(7-15-18)16-9-6-14-17(4-2)8-9/h1,6-8,16H,4-5H2,2H3
InChIKeyAQCMHNGCNBXINI-UHFFFAOYSA-N
XLogP1.60
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one (CID 114433432) is 4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Nc2cnn(CC)c2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is AQCMHNGCNBXINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O/c1-3-5-18-12(19)11(13)10(7-15-18)16-9-6-14-17(4-2)8-9/h1,6-8,16H,4-5H2,2H3.
What are the key properties of 4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 322.17 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-ethylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114433432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).