(2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide

C22H28N4O3 — CID 42565989

IUPAC(2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide
SMILESCO[C@H](C(=O)Nc1ccnn1C1CCN(C(=O)C=C(C)C)CC1)c1ccccc1
InChIInChI=1S/C22H28N4O3/c1-16(2)15-20(27)25-13-10-18(11-14-25)26-19(9-12-23-26)24-22(28)21(29-3)17-7-5-4-6-8-17/h4-9,12,15,18,21H,10-11,13-14H2,1-3H3,(H,24,28)/t21-/m0/s1
InChIKeyAPHVBDBRNVUJIA-NRFANRHFSA-N
MW396.49 g/mol
LogP3.34
Rot. Bonds6

About (2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide

(2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide (PubChem CID 42565989) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide
PubChem CID42565989
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide
SMILESCO[C@H](C(=O)Nc1ccnn1C1CCN(C(=O)C=C(C)C)CC1)c1ccccc1
InChIInChI=1S/C22H28N4O3/c1-16(2)15-20(27)25-13-10-18(11-14-25)26-19(9-12-23-26)24-22(28)21(29-3)17-7-5-4-6-8-17/h4-9,12,15,18,21H,10-11,13-14H2,1-3H3,(H,24,28)/t21-/m0/s1
InChIKeyAPHVBDBRNVUJIA-NRFANRHFSA-N
XLogP3.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(2R)-N-[2-(1-cyclopentylpiperidin-4-yl)pyrazol-3-yl]-2-methoxy-2-phenylacetamide
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CID 91828352
2-methoxy-2-phenyl-N-[2-[1-(3-phenylpropyl)piperidin-4-yl]pyrazol-3-yl]acetamide
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(2R)-N-[2-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide?
The IUPAC name of (2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide (CID 42565989) is (2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide is CO[C@H](C(=O)Nc1ccnn1C1CCN(C(=O)C=C(C)C)CC1)c1ccccc1.
What is the InChIKey of (2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide?
The InChIKey is APHVBDBRNVUJIA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16(2)15-20(27)25-13-10-18(11-14-25)26-19(9-12-23-26)24-22(28)21(29-3)17-7-5-4-6-8-17/h4-9,12,15,18,21H,10-11,13-14H2,1-3H3,(H,24,28)/t21-/m0/s1.
What are the key properties of (2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide?
(2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide has a molecular weight of 396.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-N-[2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl]-2-phenylacetamide is sourced from PubChem (CID 42565989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).