5-(butylamino)-4-chloro-2-phenylpyridazin-3-one

C14H16ClN3O — CID 2223519

IUPAC5-(butylamino)-4-chloro-2-phenylpyridazin-3-one
SMILESCCCCNc1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C14H16ClN3O/c1-2-3-9-16-12-10-17-18(14(19)13(12)15)11-7-5-4-6-8-11/h4-8,10,16H,2-3,9H2,1H3
InChIKeyJCTAHTXBEAMDKO-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.10
Rot. Bonds5

About 5-(butylamino)-4-chloro-2-phenylpyridazin-3-one

5-(butylamino)-4-chloro-2-phenylpyridazin-3-one (PubChem CID 2223519) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 5-(butylamino)-4-chloro-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(butylamino)-4-chloro-2-phenylpyridazin-3-one
PubChem CID2223519
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name5-(butylamino)-4-chloro-2-phenylpyridazin-3-one
SMILESCCCCNc1cnn(-c2ccccc2)c(=O)c1Cl
InChIInChI=1S/C14H16ClN3O/c1-2-3-9-16-12-10-17-18(14(19)13(12)15)11-7-5-4-6-8-11/h4-8,10,16H,2-3,9H2,1H3
InChIKeyJCTAHTXBEAMDKO-UHFFFAOYSA-N
XLogP3.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(butylamino)-4-chloro-2-phenylpyridazin-3-one?
The IUPAC name of 5-(butylamino)-4-chloro-2-phenylpyridazin-3-one (CID 2223519) is 5-(butylamino)-4-chloro-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-(butylamino)-4-chloro-2-phenylpyridazin-3-one?
The canonical SMILES for 5-(butylamino)-4-chloro-2-phenylpyridazin-3-one is CCCCNc1cnn(-c2ccccc2)c(=O)c1Cl.
What is the InChIKey of 5-(butylamino)-4-chloro-2-phenylpyridazin-3-one?
The InChIKey is JCTAHTXBEAMDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-2-3-9-16-12-10-17-18(14(19)13(12)15)11-7-5-4-6-8-11/h4-8,10,16H,2-3,9H2,1H3.
What are the key properties of 5-(butylamino)-4-chloro-2-phenylpyridazin-3-one?
5-(butylamino)-4-chloro-2-phenylpyridazin-3-one has a molecular weight of 277.75 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)-4-chloro-2-phenylpyridazin-3-one is sourced from PubChem (CID 2223519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).