4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C13H14F3N3O2 — CID 146218965

IUPAC4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC#CCOC[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c1-2-6-21-8-9-4-3-5-19(9)10-7-17-18-12(20)11(10)13(14,15)16/h1,7,9H,3-6,8H2,(H,18,20)/t9-/m0/s1
InChIKeyNUXZRZPVGSOVOV-VIFPVBQESA-N
MW301.27 g/mol
LogP1.41
Rot. Bonds4

About 4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 146218965) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID146218965
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC#CCOC[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c1-2-6-21-8-9-4-3-5-19(9)10-7-17-18-12(20)11(10)13(14,15)16/h1,7,9H,3-6,8H2,(H,18,20)/t9-/m0/s1
InChIKeyNUXZRZPVGSOVOV-VIFPVBQESA-N
XLogP1.41
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 146218965) is 4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is C#CCOC[C@@H]1CCCN1c1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is NUXZRZPVGSOVOV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-2-6-21-8-9-4-3-5-19(9)10-7-17-18-12(20)11(10)13(14,15)16/h1,7,9H,3-6,8H2,(H,18,20)/t9-/m0/s1.
What are the key properties of 4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 301.27 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(prop-2-ynoxymethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 146218965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).