4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one

C19H31N5O3 — CID 95229194

IUPAC4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)[C@H]3CC(=O)N(CC(C)C)C3)CC2)nn(C)c1=O
InChIInChI=1S/C19H31N5O3/c1-5-24-17(20-21(4)19(24)27)14-6-8-22(9-7-14)18(26)15-10-16(25)23(12-15)11-13(2)3/h13-15H,5-12H2,1-4H3/t15-/m0/s1
InChIKeyLDPOWACKJVRKAB-HNNXBMFYSA-N
MW377.49 g/mol
LogP0.81
Rot. Bonds5

About 4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one

4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 95229194) has the molecular formula C19H31N5O3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID95229194
Molecular FormulaC19H31N5O3
Molecular Weight377.49 g/mol
Exact Mass377.24
IUPAC Name4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)[C@H]3CC(=O)N(CC(C)C)C3)CC2)nn(C)c1=O
InChIInChI=1S/C19H31N5O3/c1-5-24-17(20-21(4)19(24)27)14-6-8-22(9-7-14)18(26)15-10-16(25)23(12-15)11-13(2)3/h13-15H,5-12H2,1-4H3/t15-/m0/s1
InChIKeyLDPOWACKJVRKAB-HNNXBMFYSA-N
XLogP0.81
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 95229194) is 4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)[C@H]3CC(=O)N(CC(C)C)C3)CC2)nn(C)c1=O.
What is the InChIKey of 4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is LDPOWACKJVRKAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31N5O3/c1-5-24-17(20-21(4)19(24)27)14-6-8-22(9-7-14)18(26)15-10-16(25)23(12-15)11-13(2)3/h13-15H,5-12H2,1-4H3/t15-/m0/s1.
What are the key properties of 4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 377.49 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[1-[(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 95229194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).