2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone

C21H32N6O2 — CID 155495820

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCO[C@@H](CN3CCCCC3)[C@@H]2c2cnn(C)c2)n1
InChIInChI=1S/C21H32N6O2/c1-16-11-17(2)27(23-16)15-20(28)26-9-10-29-19(14-25-7-5-4-6-8-25)21(26)18-12-22-24(3)13-18/h11-13,19,21H,4-10,14-15H2,1-3H3/t19-,21-/m0/s1
InChIKeySTXVPHKSLJVXLT-FPOVZHCZSA-N
MW400.53 g/mol
LogP1.69
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone

2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone (PubChem CID 155495820) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone
PubChem CID155495820
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone
SMILESCc1cc(C)n(CC(=O)N2CCO[C@@H](CN3CCCCC3)[C@@H]2c2cnn(C)c2)n1
InChIInChI=1S/C21H32N6O2/c1-16-11-17(2)27(23-16)15-20(28)26-9-10-29-19(14-25-7-5-4-6-8-25)21(26)18-12-22-24(3)13-18/h11-13,19,21H,4-10,14-15H2,1-3H3/t19-,21-/m0/s1
InChIKeySTXVPHKSLJVXLT-FPOVZHCZSA-N
XLogP1.69
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone (CID 155495820) is 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone is Cc1cc(C)n(CC(=O)N2CCO[C@@H](CN3CCCCC3)[C@@H]2c2cnn(C)c2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone?
The InChIKey is STXVPHKSLJVXLT-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-16-11-17(2)27(23-16)15-20(28)26-9-10-29-19(14-25-7-5-4-6-8-25)21(26)18-12-22-24(3)13-18/h11-13,19,21H,4-10,14-15H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone?
2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone has a molecular weight of 400.53 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 155495820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).