5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one

C16H22ClN3O — CID 114435913

IUPAC5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC2CCC(CCC)CC2)c1=O
InChIInChI=1S/C16H22ClN3O/c1-3-5-12-6-8-13(9-7-12)19-15-14(17)11-18-20(10-4-2)16(15)21/h2,11-13,19H,3,5-10H2,1H3
InChIKeyUGOYICMTOIWBAA-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.30
Rot. Bonds5

About 5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one

5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114435913) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114435913
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC2CCC(CCC)CC2)c1=O
InChIInChI=1S/C16H22ClN3O/c1-3-5-12-6-8-13(9-7-12)19-15-14(17)11-18-20(10-4-2)16(15)21/h2,11-13,19H,3,5-10H2,1H3
InChIKeyUGOYICMTOIWBAA-UHFFFAOYSA-N
XLogP3.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.30
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

5-chloro-4-[(1-ethylpiperidin-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114434753
5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114434812
5-chloro-4-[(3-hydroxycyclobutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114439732
5-chloro-4-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114432304
5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 107850545
5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
5-chloro-4-[(2,2-dimethylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440151
4-[(4-aminocyclohexyl)amino]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 114446204
4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432159
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 106362368
2-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]-N-cyclopropylacetamide
CID 114433697
5-chloro-4-[(1-methylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436217

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one (CID 114435913) is 5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NC2CCC(CCC)CC2)c1=O.
What is the InChIKey of 5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is UGOYICMTOIWBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-3-5-12-6-8-13(9-7-12)19-15-14(17)11-18-20(10-4-2)16(15)21/h2,11-13,19H,3,5-10H2,1H3.
What are the key properties of 5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one?
5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 307.82 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114435913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).