About [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea
[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea (PubChem CID 69221469) has the molecular formula C23H28N7O2+
and a molecular weight of 434.52 g/mol. Its IUPAC name is [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea.
Molecular Properties
| Compound Name | [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea |
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| PubChem CID | 69221469 |
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| Molecular Formula | C23H28N7O2+ |
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| Molecular Weight | 434.52 g/mol |
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| Exact Mass | 434.23 |
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| IUPAC Name | [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea |
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| SMILES | Cc1ccc(C[N+]2=C(N)/C(=N\c3ccc(N4CCC(CO)C4)cc3NC(N)=O)C=N2)cc1 |
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| InChI | InChI=1S/C23H27N7O2/c1-15-2-4-16(5-3-15)13-30-22(24)21(11-26-30)27-19-7-6-18(10-20(19)28-23(25)32)29-9-8-17(12-29)14-31/h2-7,10-11,17,31H,8-9,12-14H2,1H3,(H4,24,25,26,28,32)/p+1 |
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| InChIKey | AIYWFCCFXPZIPM-UHFFFAOYSA-O |
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| XLogP | 1.95 |
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| TPSA | 132.34 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 434.52 |
| LogP ≤ 5 | 1.95 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The IUPAC name of [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea (CID 69221469) is [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea is Cc1ccc(C[N+]2=C(N)/C(=N\c3ccc(N4CCC(CO)C4)cc3NC(N)=O)C=N2)cc1.
What is the InChIKey of [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
The InChIKey is AIYWFCCFXPZIPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N7O2/c1-15-2-4-16(5-3-15)13-30-22(24)21(11-26-30)27-19-7-6-18(10-20(19)28-23(25)32)29-9-8-17(12-29)14-31/h2-7,10-11,17,31H,8-9,12-14H2,1H3,(H4,24,25,26,28,32)/p+1.
What are the key properties of [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea?
[2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea has a molecular weight of 434.52 g/mol, XLogP of 1.95, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-amino-1-[(4-methylphenyl)methyl]pyrazol-1-ium-4-ylidene]amino]-5-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 69221469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).