(2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide

C16H22N4O — CID 95980716

IUPAC(2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n([C@@H](C)C(=O)NCCNc2ccccc2)n1
InChIInChI=1S/C16H22N4O/c1-12-11-13(2)20(19-12)14(3)16(21)18-10-9-17-15-7-5-4-6-8-15/h4-8,11,14,17H,9-10H2,1-3H3,(H,18,21)/t14-/m0/s1
InChIKeyKQMVOFQQEIMPRZ-AWEZNQCLSA-N
MW286.38 g/mol
LogP2.29
Rot. Bonds6

About (2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide

(2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 95980716) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID95980716
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1cc(C)n([C@@H](C)C(=O)NCCNc2ccccc2)n1
InChIInChI=1S/C16H22N4O/c1-12-11-13(2)20(19-12)14(3)16(21)18-10-9-17-15-7-5-4-6-8-15/h4-8,11,14,17H,9-10H2,1-3H3,(H,18,21)/t14-/m0/s1
InChIKeyKQMVOFQQEIMPRZ-AWEZNQCLSA-N
XLogP2.29
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 47406603
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CID 56787038
2-(3,5-dimethylpyrazol-1-yl)-N-(3-hydroxy-3-phenylpropyl)propanamide
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2-(3,5-dimethylpyrazol-1-yl)-N-(2-methylpropyl)propanamide
CID 47986094
2-(3,5-dimethylpyrazol-1-yl)-N-hydroxypropanamide
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CID 96567828
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2-(3,5-dimethylpyrazol-1-yl)-N-[(1-hydroxycyclohexyl)methyl]propanamide
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N-(2-aminophenyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide;dihydrochloride
CID 119422814
(2R)-2-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethyl]propanamide
CID 95621264
(2S)-2-[2-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-methylpentanoic acid
CID 91645223

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of (2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide (CID 95980716) is (2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide is Cc1cc(C)n([C@@H](C)C(=O)NCCNc2ccccc2)n1.
What is the InChIKey of (2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is KQMVOFQQEIMPRZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-11-13(2)20(19-12)14(3)16(21)18-10-9-17-15-7-5-4-6-8-15/h4-8,11,14,17H,9-10H2,1-3H3,(H,18,21)/t14-/m0/s1.
What are the key properties of (2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide?
(2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 286.38 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-anilinoethyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 95980716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).