About (2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride
(2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride (PubChem CID 154944167) has the molecular formula C27H35ClN4O2
and a molecular weight of 483.06 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride.
Molecular Properties
| Compound Name | (2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride |
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| PubChem CID | 154944167 |
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| Molecular Formula | C27H35ClN4O2 |
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| Molecular Weight | 483.06 g/mol |
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| Exact Mass | 482.24 |
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| IUPAC Name | (2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride |
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| SMILES | Cc1nn(Cc2ccccc2)c(C(C)O)c1-c1ccc(NC(=O)[C@@H](N)C2CCCCC2)cc1.Cl |
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| InChI | InChI=1S/C27H34N4O2.ClH/c1-18-24(26(19(2)32)31(30-18)17-20-9-5-3-6-10-20)21-13-15-23(16-14-21)29-27(33)25(28)22-11-7-4-8-12-22;/h3,5-6,9-10,13-16,19,22,25,32H,4,7-8,11-12,17,28H2,1-2H3,(H,29,33);1H/t19?,25-;/m0./s1 |
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| InChIKey | XNWPSBSDSCUHHO-VAMRJWDISA-N |
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| XLogP | 5.23 |
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| TPSA | 93.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 483.06 |
| LogP ≤ 5 | 5.23 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride (CID 154944167) is (2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride is Cc1nn(Cc2ccccc2)c(C(C)O)c1-c1ccc(NC(=O)[C@@H](N)C2CCCCC2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride?
The InChIKey is XNWPSBSDSCUHHO-VAMRJWDISA-N. The full InChI is InChI=1S/C27H34N4O2.ClH/c1-18-24(26(19(2)32)31(30-18)17-20-9-5-3-6-10-20)21-13-15-23(16-14-21)29-27(33)25(28)22-11-7-4-8-12-22;/h3,5-6,9-10,13-16,19,22,25,32H,4,7-8,11-12,17,28H2,1-2H3,(H,29,33);1H/t19?,25-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride?
(2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride has a molecular weight of 483.06 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[1-benzyl-5-(1-hydroxyethyl)-3-methylpyrazol-4-yl]phenyl]-2-cyclohexylacetamide;hydrochloride is sourced from PubChem (CID 154944167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).