(3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one

C17H17N5OS — CID 99784031

IUPAC(3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one
SMILESCn1cc(N2CCC[C@@H](Sc3nncc4ccccc34)C2=O)cn1
InChIInChI=1S/C17H17N5OS/c1-21-11-13(10-19-21)22-8-4-7-15(17(22)23)24-16-14-6-3-2-5-12(14)9-18-20-16/h2-3,5-6,9-11,15H,4,7-8H2,1H3/t15-/m1/s1
InChIKeyNNNQZJTYXBMDQO-OAHLLOKOSA-N
MW339.42 g/mol
LogP2.65
Rot. Bonds3

About (3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one

(3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one (PubChem CID 99784031) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is (3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one
PubChem CID99784031
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name(3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one
SMILESCn1cc(N2CCC[C@@H](Sc3nncc4ccccc34)C2=O)cn1
InChIInChI=1S/C17H17N5OS/c1-21-11-13(10-19-21)22-8-4-7-15(17(22)23)24-16-14-6-3-2-5-12(14)9-18-20-16/h2-3,5-6,9-11,15H,4,7-8H2,1H3/t15-/m1/s1
InChIKeyNNNQZJTYXBMDQO-OAHLLOKOSA-N
XLogP2.65
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one?
The IUPAC name of (3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one (CID 99784031) is (3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one.
What is the SMILES notation for (3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one?
The canonical SMILES for (3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one is Cn1cc(N2CCC[C@@H](Sc3nncc4ccccc34)C2=O)cn1.
What is the InChIKey of (3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one?
The InChIKey is NNNQZJTYXBMDQO-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-21-11-13(10-19-21)22-8-4-7-15(17(22)23)24-16-14-6-3-2-5-12(14)9-18-20-16/h2-3,5-6,9-11,15H,4,7-8H2,1H3/t15-/m1/s1.
What are the key properties of (3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one?
(3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one has a molecular weight of 339.42 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1-methylpyrazol-4-yl)-3-phthalazin-1-ylsulfanylpiperidin-2-one is sourced from PubChem (CID 99784031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).