4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one

C14H10BrClFN3O — CID 114437268

IUPAC4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCc2ccc(F)c(Cl)c2)c(Br)c1=O
InChIInChI=1S/C14H10BrClFN3O/c1-2-5-20-14(21)13(15)12(8-19-20)18-7-9-3-4-11(17)10(16)6-9/h1,3-4,6,8,18H,5,7H2
InChIKeyMOKFUCRBIMSSAS-UHFFFAOYSA-N
MW370.61 g/mol
LogP3.04
Rot. Bonds4

About 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114437268) has the molecular formula C14H10BrClFN3O and a molecular weight of 370.61 g/mol. Its IUPAC name is 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114437268
Molecular FormulaC14H10BrClFN3O
Molecular Weight370.61 g/mol
Exact Mass368.97
IUPAC Name4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCc2ccc(F)c(Cl)c2)c(Br)c1=O
InChIInChI=1S/C14H10BrClFN3O/c1-2-5-20-14(21)13(15)12(8-19-20)18-7-9-3-4-11(17)10(16)6-9/h1,3-4,6,8,18H,5,7H2
InChIKeyMOKFUCRBIMSSAS-UHFFFAOYSA-N
XLogP3.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114437271
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437267
4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile
CID 114434044
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-2-prop-2-ynyl-5-(pyridin-2-ylmethylamino)pyridazin-3-one
CID 114432549
4-bromo-5-[(4-chlorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114431095
4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one
CID 114441934
4-bromo-5-[(4-chlorophenyl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one
CID 114431110
4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434402
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4-bromo-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434588
4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114435048

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 114437268) is 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCc2ccc(F)c(Cl)c2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is MOKFUCRBIMSSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClFN3O/c1-2-5-20-14(21)13(15)12(8-19-20)18-7-9-3-4-11(17)10(16)6-9/h1,3-4,6,8,18H,5,7H2.
What are the key properties of 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 370.61 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114437268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).