About methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate
methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate (PubChem CID 129025028) has the molecular formula C18H22BrN5O2
and a molecular weight of 420.31 g/mol. Its IUPAC name is methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate.
Molecular Properties
| Compound Name | methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate |
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| PubChem CID | 129025028 |
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| Molecular Formula | C18H22BrN5O2 |
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| Molecular Weight | 420.31 g/mol |
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| Exact Mass | 419.10 |
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| IUPAC Name | methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate |
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| SMILES | COC(=O)c1cnn(-c2cc(C)cc(Br)c2)c1C1CC1/C(N)=C/N(C)N |
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| InChI | InChI=1S/C18H22BrN5O2/c1-10-4-11(19)6-12(5-10)24-17(15(8-22-24)18(25)26-3)14-7-13(14)16(20)9-23(2)21/h4-6,8-9,13-14H,7,20-21H2,1-3H3/b16-9- |
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| InChIKey | BSVWWYQBBTXXQO-SXGWCWSVSA-N |
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| XLogP | 2.44 |
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| TPSA | 99.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 420.31 |
| LogP ≤ 5 | 2.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate (CID 129025028) is methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate is COC(=O)c1cnn(-c2cc(C)cc(Br)c2)c1C1CC1/C(N)=C/N(C)N.
What is the InChIKey of methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate?
The InChIKey is BSVWWYQBBTXXQO-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H22BrN5O2/c1-10-4-11(19)6-12(5-10)24-17(15(8-22-24)18(25)26-3)14-7-13(14)16(20)9-23(2)21/h4-6,8-9,13-14H,7,20-21H2,1-3H3/b16-9-.
What are the key properties of methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate?
methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate has a molecular weight of 420.31 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-(3-bromo-5-methylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 129025028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).