(3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide

C17H20N4O2 — CID 100624158

IUPAC(3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CC[C@H](Oc2cccnn2)C1
InChIInChI=1S/C17H20N4O2/c22-17(18-11-8-14-5-2-1-3-6-14)21-12-9-15(13-21)23-16-7-4-10-19-20-16/h1-7,10,15H,8-9,11-13H2,(H,18,22)/t15-/m0/s1
InChIKeyCXOBENZYTHZDGW-HNNXBMFYSA-N
MW312.37 g/mol
LogP1.88
Rot. Bonds5

About (3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide

(3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide (PubChem CID 100624158) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide
PubChem CID100624158
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide
SMILESO=C(NCCc1ccccc1)N1CC[C@H](Oc2cccnn2)C1
InChIInChI=1S/C17H20N4O2/c22-17(18-11-8-14-5-2-1-3-6-14)21-12-9-15(13-21)23-16-7-4-10-19-20-16/h1-7,10,15H,8-9,11-13H2,(H,18,22)/t15-/m0/s1
InChIKeyCXOBENZYTHZDGW-HNNXBMFYSA-N
XLogP1.88
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide (CID 100624158) is (3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide is O=C(NCCc1ccccc1)N1CC[C@H](Oc2cccnn2)C1.
What is the InChIKey of (3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide?
The InChIKey is CXOBENZYTHZDGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-17(18-11-8-14-5-2-1-3-6-14)21-12-9-15(13-21)23-16-7-4-10-19-20-16/h1-7,10,15H,8-9,11-13H2,(H,18,22)/t15-/m0/s1.
What are the key properties of (3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide?
(3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-phenylethyl)-3-pyridazin-3-yloxypyrrolidine-1-carboxamide is sourced from PubChem (CID 100624158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).