About [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate
[2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate (PubChem CID 75167575) has the molecular formula C28H31ClN4O5
and a molecular weight of 539.03 g/mol. Its IUPAC name is [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate.
Molecular Properties
| Compound Name | [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate |
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| PubChem CID | 75167575 |
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| Molecular Formula | C28H31ClN4O5 |
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| Molecular Weight | 539.03 g/mol |
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| Exact Mass | 538.20 |
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| IUPAC Name | [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate |
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| SMILES | COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(OC(=O)C(N)C(C)C)C1CC1 |
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| InChI | InChI=1S/C28H31ClN4O5/c1-16(2)25(30)28(35)38-24(17-4-5-17)15-37-22-11-10-21(12-23(22)36-3)32-13-18-14-33(31-26(18)27(32)34)20-8-6-19(29)7-9-20/h6-12,14,16-17,24-25H,4-5,13,15,30H2,1-3H3 |
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| InChIKey | HFKBLGZXKHVICG-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 108.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.03 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate?
The IUPAC name of [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate (CID 75167575) is [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate is COc1cc(N2Cc3cn(-c4ccc(Cl)cc4)nc3C2=O)ccc1OCC(OC(=O)C(N)C(C)C)C1CC1.
What is the InChIKey of [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate?
The InChIKey is HFKBLGZXKHVICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5/c1-16(2)25(30)28(35)38-24(17-4-5-17)15-37-22-11-10-21(12-23(22)36-3)32-13-18-14-33(31-26(18)27(32)34)20-8-6-19(29)7-9-20/h6-12,14,16-17,24-25H,4-5,13,15,30H2,1-3H3.
What are the key properties of [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate?
[2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate has a molecular weight of 539.03 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(4-chlorophenyl)-6-oxo-4H-pyrrolo[3,4-c]pyrazol-5-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 75167575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).