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

C14H18ClN3O2 — CID 106362368

IUPAC5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC2CCCCC2CO)c1=O
InChIInChI=1S/C14H18ClN3O2/c1-2-7-18-14(20)13(11(15)8-16-18)17-12-6-4-3-5-10(12)9-19/h1,8,10,12,17,19H,3-7,9H2
InChIKeyCKPWKYVMTOZCKT-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.49
Rot. Bonds4

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

5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 106362368) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one
PubChem CID106362368
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC2CCCCC2CO)c1=O
InChIInChI=1S/C14H18ClN3O2/c1-2-7-18-14(20)13(11(15)8-16-18)17-12-6-4-3-5-10(12)9-19/h1,8,10,12,17,19H,3-7,9H2
InChIKeyCKPWKYVMTOZCKT-UHFFFAOYSA-N
XLogP1.49
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[(3-hydroxycyclobutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114439732
5-chloro-4-[(2-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436121
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
CID 107851292
5-chloro-4-[(2,2-dimethylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440151
5-chloro-4-[(1-ethylpiperidin-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114434753
5-chloro-4-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114432304
5-chloro-4-[(1-ethylpiperidin-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114434812
5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 107850545
5-chloro-4-[(4-propylcyclohexyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114435913
4-[[(1R,2R)-2-aminocyclohexyl]amino]-5-chloro-2-(cyclopropylmethyl)pyridazin-3-one
CID 102738878
5-chloro-2-(cyclobutylmethyl)-4-[(2-hydroxycyclohexyl)amino]pyridazin-3-one
CID 114437002
2-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]-N-cyclopropylacetamide
CID 114433697

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one (CID 106362368) is 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NC2CCCCC2CO)c1=O.
What is the InChIKey of 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is CKPWKYVMTOZCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-2-7-18-14(20)13(11(15)8-16-18)17-12-6-4-3-5-10(12)9-19/h1,8,10,12,17,19H,3-7,9H2.
What are the key properties of 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one?
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 295.77 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 106362368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).