(3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one

C17H27N5O2 — CID 95563524

IUPAC(3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one
SMILESCC(C)CN1CCN(C(=O)c2n[nH]c3c2CN(C)CC3)[C@@H](C)C1=O
InChIInChI=1S/C17H27N5O2/c1-11(2)9-21-7-8-22(12(3)16(21)23)17(24)15-13-10-20(4)6-5-14(13)18-19-15/h11-12H,5-10H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyJAZOOKBXGCKWTM-LBPRGKRZSA-N
MW333.44 g/mol
LogP0.73
Rot. Bonds3

About (3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one

(3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one (PubChem CID 95563524) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one
PubChem CID95563524
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one
SMILESCC(C)CN1CCN(C(=O)c2n[nH]c3c2CN(C)CC3)[C@@H](C)C1=O
InChIInChI=1S/C17H27N5O2/c1-11(2)9-21-7-8-22(12(3)16(21)23)17(24)15-13-10-20(4)6-5-14(13)18-19-15/h11-12H,5-10H2,1-4H3,(H,18,19)/t12-/m0/s1
InChIKeyJAZOOKBXGCKWTM-LBPRGKRZSA-N
XLogP0.73
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one?
The IUPAC name of (3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one (CID 95563524) is (3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one?
The canonical SMILES for (3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one is CC(C)CN1CCN(C(=O)c2n[nH]c3c2CN(C)CC3)[C@@H](C)C1=O.
What is the InChIKey of (3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one?
The InChIKey is JAZOOKBXGCKWTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-11(2)9-21-7-8-22(12(3)16(21)23)17(24)15-13-10-20(4)6-5-14(13)18-19-15/h11-12H,5-10H2,1-4H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one?
(3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one has a molecular weight of 333.44 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(2-methylpropyl)-4-(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one is sourced from PubChem (CID 95563524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).