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

C23H30N6O2 — CID 175264537

IUPAC3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-ethylpyrazol-3-yl)phenyl]-5-methylimidazol-4-one
SMILESCCn1nccc1-c1cccc(C2(C)N=C(N)N(CC3CCN(C(C)=O)CC3)C2=O)c1
InChIInChI=1S/C23H30N6O2/c1-4-29-20(8-11-25-29)18-6-5-7-19(14-18)23(3)21(31)28(22(24)26-23)15-17-9-12-27(13-10-17)16(2)30/h5-8,11,14,17H,4,9-10,12-13,15H2,1-3H3,(H2,24,26)
InChIKeyGVXOTRBNIBRWBA-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.20
Rot. Bonds5

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

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-ethylpyrazol-3-yl)phenyl]-5-methylimidazol-4-one (PubChem CID 175264537) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-ethylpyrazol-3-yl)phenyl]-5-methylimidazol-4-one.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-ethylpyrazol-3-yl)phenyl]-5-methylimidazol-4-one
PubChem CID175264537
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-ethylpyrazol-3-yl)phenyl]-5-methylimidazol-4-one
SMILESCCn1nccc1-c1cccc(C2(C)N=C(N)N(CC3CCN(C(C)=O)CC3)C2=O)c1
InChIInChI=1S/C23H30N6O2/c1-4-29-20(8-11-25-29)18-6-5-7-19(14-18)23(3)21(31)28(22(24)26-23)15-17-9-12-27(13-10-17)16(2)30/h5-8,11,14,17H,4,9-10,12-13,15H2,1-3H3,(H2,24,26)
InChIKeyGVXOTRBNIBRWBA-UHFFFAOYSA-N
XLogP2.20
TPSA96.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.20
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)phenyl]-5-methylimidazol-4-one?
The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-ethylpyrazol-3-yl)phenyl]-5-methylimidazol-4-one (CID 175264537) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-ethylpyrazol-3-yl)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)phenyl]-5-methylimidazol-4-one?
The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-ethylpyrazol-3-yl)phenyl]-5-methylimidazol-4-one is CCn1nccc1-c1cccc(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)phenyl]-5-methylimidazol-4-one?
The InChIKey is GVXOTRBNIBRWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-4-29-20(8-11-25-29)18-6-5-7-19(14-18)23(3)21(31)28(22(24)26-23)15-17-9-12-27(13-10-17)16(2)30/h5-8,11,14,17H,4,9-10,12-13,15H2,1-3H3,(H2,24,26).
What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-ethylpyrazol-3-yl)phenyl]-5-methylimidazol-4-one?
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(2-ethylpyrazol-3-yl)phenyl]-5-methylimidazol-4-one has a molecular weight of 422.53 g/mol, XLogP of 2.20, 5 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)phenyl]-5-methylimidazol-4-one is sourced from PubChem (CID 175264537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).