5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one

C15H20ClN3O2 — CID 114437230

IUPAC5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC2(CO)CCC(C)CC2)c1=O
InChIInChI=1S/C15H20ClN3O2/c1-3-8-19-14(21)13(12(16)9-17-19)18-15(10-20)6-4-11(2)5-7-15/h1,9,11,18,20H,4-8,10H2,2H3
InChIKeyRSEPMHMKCMWWHR-UHFFFAOYSA-N
MW309.80 g/mol
LogP1.88
Rot. Bonds4

About 5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one

5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114437230) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114437230
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC2(CO)CCC(C)CC2)c1=O
InChIInChI=1S/C15H20ClN3O2/c1-3-8-19-14(21)13(12(16)9-17-19)18-15(10-20)6-4-11(2)5-7-15/h1,9,11,18,20H,4-8,10H2,2H3
InChIKeyRSEPMHMKCMWWHR-UHFFFAOYSA-N
XLogP1.88
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one (CID 114437230) is 5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NC2(CO)CCC(C)CC2)c1=O.
What is the InChIKey of 5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is RSEPMHMKCMWWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-3-8-19-14(21)13(12(16)9-17-19)18-15(10-20)6-4-11(2)5-7-15/h1,9,11,18,20H,4-8,10H2,2H3.
What are the key properties of 5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one?
5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 309.80 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114437230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).