3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one

C15H16ClN3O2 — CID 167972671

IUPAC3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cl)cc1NC[C@@H]1C[C@H](c2ccccc2)CO1
InChIInChI=1S/C15H16ClN3O2/c16-14-7-13(15(20)19-18-14)17-8-12-6-11(9-21-12)10-4-2-1-3-5-10/h1-5,7,11-12H,6,8-9H2,(H,17,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyNBERUKBOQXWKDA-RYUDHWBXSA-N
MW305.77 g/mol
LogP2.41
Rot. Bonds4

About 3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one

3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one (PubChem CID 167972671) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one
PubChem CID167972671
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one
SMILESO=c1[nH]nc(Cl)cc1NC[C@@H]1C[C@H](c2ccccc2)CO1
InChIInChI=1S/C15H16ClN3O2/c16-14-7-13(15(20)19-18-14)17-8-12-6-11(9-21-12)10-4-2-1-3-5-10/h1-5,7,11-12H,6,8-9H2,(H,17,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyNBERUKBOQXWKDA-RYUDHWBXSA-N
XLogP2.41
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one?
The IUPAC name of 3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one (CID 167972671) is 3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one is O=c1[nH]nc(Cl)cc1NC[C@@H]1C[C@H](c2ccccc2)CO1.
What is the InChIKey of 3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one?
The InChIKey is NBERUKBOQXWKDA-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c16-14-7-13(15(20)19-18-14)17-8-12-6-11(9-21-12)10-4-2-1-3-5-10/h1-5,7,11-12H,6,8-9H2,(H,17,18)(H,19,20)/t11-,12-/m0/s1.
What are the key properties of 3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one?
3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one has a molecular weight of 305.77 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[(2S,4R)-4-phenyloxolan-2-yl]methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 167972671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).