5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

C19H30N6O2 — CID 56718998

IUPAC5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(C(=O)CCc3n[nH]c(C)c3C)CC2)nn(C)c1=O
InChIInChI=1S/C19H30N6O2/c1-5-25-17(22-23(4)19(25)27)12-15-8-10-24(11-9-15)18(26)7-6-16-13(2)14(3)20-21-16/h15H,5-12H2,1-4H3,(H,20,21)
InChIKeyKZUIEKQDNDBXGR-UHFFFAOYSA-N
MW374.49 g/mol
LogP1.36
Rot. Bonds6

About 5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one

5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 56718998) has the molecular formula C19H30N6O2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID56718998
Molecular FormulaC19H30N6O2
Molecular Weight374.49 g/mol
Exact Mass374.24
IUPAC Name5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCn1c(CC2CCN(C(=O)CCc3n[nH]c(C)c3C)CC2)nn(C)c1=O
InChIInChI=1S/C19H30N6O2/c1-5-25-17(22-23(4)19(25)27)12-15-8-10-24(11-9-15)18(26)7-6-16-13(2)14(3)20-21-16/h15H,5-12H2,1-4H3,(H,20,21)
InChIKeyKZUIEKQDNDBXGR-UHFFFAOYSA-N
XLogP1.36
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 56718998) is 5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCn1c(CC2CCN(C(=O)CCc3n[nH]c(C)c3C)CC2)nn(C)c1=O.
What is the InChIKey of 5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is KZUIEKQDNDBXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O2/c1-5-25-17(22-23(4)19(25)27)12-15-8-10-24(11-9-15)18(26)7-6-16-13(2)14(3)20-21-16/h15H,5-12H2,1-4H3,(H,20,21).
What are the key properties of 5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 374.49 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl]methyl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56718998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).