About ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 126749278) has the molecular formula C33H44N6O3
and a molecular weight of 572.75 g/mol. Its IUPAC name is ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.
Molecular Properties
| Compound Name | ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate |
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| PubChem CID | 126749278 |
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| Molecular Formula | C33H44N6O3 |
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| Molecular Weight | 572.75 g/mol |
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| Exact Mass | 572.35 |
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| IUPAC Name | ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate |
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| SMILES | CCCCC1CCCN1C(=O)C1CCCC(c2cccc(-n3ncc(C(=O)OCC)c3C3CC3c3cn(C)nn3)c2)C1 |
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| InChI | InChI=1S/C33H44N6O3/c1-4-6-13-25-15-9-16-38(25)32(40)24-12-7-10-22(17-24)23-11-8-14-26(18-23)39-31(29(20-34-39)33(41)42-5-2)28-19-27(28)30-21-37(3)36-35-30/h8,11,14,18,20-22,24-25,27-28H,4-7,9-10,12-13,15-17,19H2,1-3H3 |
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| InChIKey | XILZUDICJXXAKI-UHFFFAOYSA-N |
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| XLogP | 5.90 |
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| TPSA | 95.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.75 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 126749278) is ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is CCCCC1CCCN1C(=O)C1CCCC(c2cccc(-n3ncc(C(=O)OCC)c3C3CC3c3cn(C)nn3)c2)C1.
What is the InChIKey of ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
The InChIKey is XILZUDICJXXAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O3/c1-4-6-13-25-15-9-16-38(25)32(40)24-12-7-10-22(17-24)23-11-8-14-26(18-23)39-31(29(20-34-39)33(41)42-5-2)28-19-27(28)30-21-37(3)36-35-30/h8,11,14,18,20-22,24-25,27-28H,4-7,9-10,12-13,15-17,19H2,1-3H3.
What are the key properties of ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?
ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 572.75 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-(2-butylpyrrolidine-1-carbonyl)cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 126749278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).