4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one

C10H9BrClN3O — CID 114441934

IUPAC4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC(=C)Cl)c(Br)c1=O
InChIInChI=1S/C10H9BrClN3O/c1-3-4-15-10(16)9(11)8(6-14-15)13-5-7(2)12/h1,6,13H,2,4-5H2
InChIKeyRWJPRFDADNMQQK-UHFFFAOYSA-N
MW302.56 g/mol
LogP1.80
Rot. Bonds4

About 4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one

4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one (PubChem CID 114441934) has the molecular formula C10H9BrClN3O and a molecular weight of 302.56 g/mol. Its IUPAC name is 4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one
PubChem CID114441934
Molecular FormulaC10H9BrClN3O
Molecular Weight302.56 g/mol
Exact Mass300.96
IUPAC Name4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC(=C)Cl)c(Br)c1=O
InChIInChI=1S/C10H9BrClN3O/c1-3-4-15-10(16)9(11)8(6-14-15)13-5-7(2)12/h1,6,13H,2,4-5H2
InChIKeyRWJPRFDADNMQQK-UHFFFAOYSA-N
XLogP1.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.56
LogP ≤ 51.80
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-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440890
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114439650
3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436548
4,5-dibromo-2-prop-2-ynylpyridazin-3-one
CID 104840224
4-[[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]methyl]benzonitrile
CID 114434044
4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440356
4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114433987
4-bromo-2-prop-2-ynyl-5-(pyridin-2-ylmethylamino)pyridazin-3-one
CID 114432549
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one (CID 114441934) is 4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCC(=C)Cl)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one?
The InChIKey is RWJPRFDADNMQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN3O/c1-3-4-15-10(16)9(11)8(6-14-15)13-5-7(2)12/h1,6,13H,2,4-5H2.
What are the key properties of 4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one has a molecular weight of 302.56 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114441934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).