4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one

C12H18ClN3O — CID 114432144

IUPAC4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
SMILESCCCCNc1c(Cl)cnn(CC2CC2)c1=O
InChIInChI=1S/C12H18ClN3O/c1-2-3-6-14-11-10(13)7-15-16(12(11)17)8-9-4-5-9/h7,9,14H,2-6,8H2,1H3
InChIKeyUMWCSRGZYLWFGD-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.52
Rot. Bonds6

About 4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one

4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one (PubChem CID 114432144) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
PubChem CID114432144
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
SMILESCCCCNc1c(Cl)cnn(CC2CC2)c1=O
InChIInChI=1S/C12H18ClN3O/c1-2-3-6-14-11-10(13)7-15-16(12(11)17)8-9-4-5-9/h7,9,14H,2-6,8H2,1H3
InChIKeyUMWCSRGZYLWFGD-UHFFFAOYSA-N
XLogP2.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.52
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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Related Compounds

5-chloro-2-(cyclopropylmethyl)-4-(3,3-dimethylbutylamino)pyridazin-3-one
CID 114443243
5-chloro-2-(cyclopropylmethyl)-4-(2-hydroxyethylamino)pyridazin-3-one
CID 114432695
4-(2-aminoethylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114444067
5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440834
5-chloro-2-(cyclopropylmethyl)-4-(2-propan-2-yloxyethylamino)pyridazin-3-one
CID 114441785
5-chloro-2-(cyclopropylmethyl)-4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114439992
5-chloro-2-(cyclobutylmethyl)-4-(6-hydroxyhexylamino)pyridazin-3-one
CID 107850449
5-chloro-2-(cyclobutylmethyl)-4-(4-hydroxypentylamino)pyridazin-3-one
CID 106136748
5-chloro-2-(cyclopropylmethyl)-4-[(3-methylcyclopentyl)methylamino]pyridazin-3-one
CID 107413990
4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432159
5-chloro-2-(cyclopropylmethyl)-4-(oxan-4-ylmethylamino)pyridazin-3-one
CID 114437978
5-chloro-2-(cyclopropylmethyl)-4-(hexan-3-ylamino)pyridazin-3-one
CID 114436822

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one?
The IUPAC name of 4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one (CID 114432144) is 4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one.
What is the SMILES notation for 4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one?
The canonical SMILES for 4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one is CCCCNc1c(Cl)cnn(CC2CC2)c1=O.
What is the InChIKey of 4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one?
The InChIKey is UMWCSRGZYLWFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-2-3-6-14-11-10(13)7-15-16(12(11)17)8-9-4-5-9/h7,9,14H,2-6,8H2,1H3.
What are the key properties of 4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one?
4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one has a molecular weight of 255.75 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one is sourced from PubChem (CID 114432144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).