1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C16H24N6O — CID 129329621

IUPAC1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCc2cnn(C)c2)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C16H24N6O/c1-3-21-8-9-22(12-14(21)16-17-6-7-18-16)15(23)5-4-13-10-19-20(2)11-13/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,17,18)/t14-/m0/s1
InChIKeyGAUIIOUFSNECPD-AWEZNQCLSA-N
MW316.41 g/mol
LogP0.98
Rot. Bonds5

About 1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 129329621) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID129329621
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCc2cnn(C)c2)C[C@H]1c1ncc[nH]1
InChIInChI=1S/C16H24N6O/c1-3-21-8-9-22(12-14(21)16-17-6-7-18-16)15(23)5-4-13-10-19-20(2)11-13/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,17,18)/t14-/m0/s1
InChIKeyGAUIIOUFSNECPD-AWEZNQCLSA-N
XLogP0.98
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 129329621) is 1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is CCN1CCN(C(=O)CCc2cnn(C)c2)C[C@H]1c1ncc[nH]1.
What is the InChIKey of 1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is GAUIIOUFSNECPD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N6O/c1-3-21-8-9-22(12-14(21)16-17-6-7-18-16)15(23)5-4-13-10-19-20(2)11-13/h6-7,10-11,14H,3-5,8-9,12H2,1-2H3,(H,17,18)/t14-/m0/s1.
What are the key properties of 1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 316.41 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-ethyl-3-(1H-imidazol-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 129329621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).