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

C14H14BrClFN3O — CID 114437271

IUPAC4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCc2ccc(F)c(Cl)c2)c(Br)c1=O
InChIInChI=1S/C14H14BrClFN3O/c1-2-5-20-14(21)13(15)12(8-19-20)18-7-9-3-4-11(17)10(16)6-9/h3-4,6,8,18H,2,5,7H2,1H3
InChIKeyCTNUTNLABHSYKQ-UHFFFAOYSA-N
MW374.64 g/mol
LogP3.82
Rot. Bonds5

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

4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one (PubChem CID 114437271) has the molecular formula C14H14BrClFN3O and a molecular weight of 374.64 g/mol. Its IUPAC name is 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one
PubChem CID114437271
Molecular FormulaC14H14BrClFN3O
Molecular Weight374.64 g/mol
Exact Mass373.00
IUPAC Name4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NCc2ccc(F)c(Cl)c2)c(Br)c1=O
InChIInChI=1S/C14H14BrClFN3O/c1-2-5-20-14(21)13(15)12(8-19-20)18-7-9-3-4-11(17)10(16)6-9/h3-4,6,8,18H,2,5,7H2,1H3
InChIKeyCTNUTNLABHSYKQ-UHFFFAOYSA-N
XLogP3.82
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.64
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437267
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114437268
4-bromo-5-[(3-fluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432815
4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114438013
4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one
CID 114435162
4-bromo-5-[(2-chlorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432195
5-[(5-bromo-2-fluorophenyl)methylamino]-4-chloro-2-propylpyridazin-3-one
CID 114435119
4-bromo-5-[(4-chlorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114431095
4-bromo-5-[(3-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432816
4-bromo-5-(3-chloro-4-fluoroanilino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114432799
4-bromo-5-[(4-chlorophenyl)methylamino]-2-(cyclopropylmethyl)pyridazin-3-one
CID 114431110
4-bromo-2-propyl-5-(1H-pyrazol-5-ylmethylamino)pyridazin-3-one
CID 114435100

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one (CID 114437271) is 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one is CCCn1ncc(NCc2ccc(F)c(Cl)c2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one?
The InChIKey is CTNUTNLABHSYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFN3O/c1-2-5-20-14(21)13(15)12(8-19-20)18-7-9-3-4-11(17)10(16)6-9/h3-4,6,8,18H,2,5,7H2,1H3.
What are the key properties of 4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one?
4-bromo-5-[(3-chloro-4-fluorophenyl)methylamino]-2-propylpyridazin-3-one has a molecular weight of 374.64 g/mol, XLogP of 3.82, 5 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-propylpyridazin-3-one is sourced from PubChem (CID 114437271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).