3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one

C24H32N6O2 — CID 91402317

IUPAC3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one
SMILESCCn1nccc1Cc1cccc(C2(C)N=C(N)N(CC3CCN(C(C)=O)CC3)C2=O)c1
InChIInChI=1S/C24H32N6O2/c1-4-30-21(8-11-26-30)15-19-6-5-7-20(14-19)24(3)22(32)29(23(25)27-24)16-18-9-12-28(13-10-18)17(2)31/h5-8,11,14,18H,4,9-10,12-13,15-16H2,1-3H3,(H2,25,27)
InChIKeyLJDFYWGCJAVWKM-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.12
Rot. Bonds6

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one (PubChem CID 91402317) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one
PubChem CID91402317
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one
SMILESCCn1nccc1Cc1cccc(C2(C)N=C(N)N(CC3CCN(C(C)=O)CC3)C2=O)c1
InChIInChI=1S/C24H32N6O2/c1-4-30-21(8-11-26-30)15-19-6-5-7-20(14-19)24(3)22(32)29(23(25)27-24)16-18-9-12-28(13-10-18)17(2)31/h5-8,11,14,18H,4,9-10,12-13,15-16H2,1-3H3,(H2,25,27)
InChIKeyLJDFYWGCJAVWKM-UHFFFAOYSA-N
XLogP2.12
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one?
The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one (CID 91402317) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one.
What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one?
The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one is CCn1nccc1Cc1cccc(C2(C)N=C(N)N(CC3CCN(C(C)=O)CC3)C2=O)c1.
What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one?
The InChIKey is LJDFYWGCJAVWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-4-30-21(8-11-26-30)15-19-6-5-7-20(14-19)24(3)22(32)29(23(25)27-24)16-18-9-12-28(13-10-18)17(2)31/h5-8,11,14,18H,4,9-10,12-13,15-16H2,1-3H3,(H2,25,27).
What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one?
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one has a molecular weight of 436.56 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one is sourced from PubChem (CID 91402317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).