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

C12H14ClN3O2 — CID 114442464

IUPAC5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC2(C)CCOC2)c1=O
InChIInChI=1S/C12H14ClN3O2/c1-3-5-16-11(17)10(9(13)7-14-16)15-12(2)4-6-18-8-12/h1,7,15H,4-6,8H2,2H3
InChIKeyXNRXTGBCXTTWFA-UHFFFAOYSA-N
MW267.72 g/mol
LogP1.12
Rot. Bonds3

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

5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114442464) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114442464
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NC2(C)CCOC2)c1=O
InChIInChI=1S/C12H14ClN3O2/c1-3-5-16-11(17)10(9(13)7-14-16)15-12(2)4-6-18-8-12/h1,7,15H,4-6,8H2,2H3
InChIKeyXNRXTGBCXTTWFA-UHFFFAOYSA-N
XLogP1.12
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one (CID 114442464) is 5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NC2(C)CCOC2)c1=O.
What is the InChIKey of 5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is XNRXTGBCXTTWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-3-5-16-11(17)10(9(13)7-14-16)15-12(2)4-6-18-8-12/h1,7,15H,4-6,8H2,2H3.
What are the key properties of 5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one?
5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 267.72 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-methyloxolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114442464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).