About 1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71452131) has the molecular formula C29H26FN3O4
and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 71452131 |
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| Molecular Formula | C29H26FN3O4 |
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| Molecular Weight | 499.54 g/mol |
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| Exact Mass | 499.19 |
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| IUPAC Name | 1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid |
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| SMILES | CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1ccc(F)cc1 |
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| InChI | InChI=1S/C29H26FN3O4/c1-18(19-9-13-24(30)14-10-19)37-28(36)32-26-25(17-31-33(26)2)22-5-3-20(4-6-22)21-7-11-23(12-8-21)29(15-16-29)27(34)35/h3-14,17-18H,15-16H2,1-2H3,(H,32,36)(H,34,35) |
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| InChIKey | KADNHYHIFGASJE-UHFFFAOYSA-N |
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| XLogP | 6.32 |
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| TPSA | 93.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.54 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71452131) is 1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C)c1ccc(F)cc1.
What is the InChIKey of 1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KADNHYHIFGASJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-18(19-9-13-24(30)14-10-19)37-28(36)32-26-25(17-31-33(26)2)22-5-3-20(4-6-22)21-7-11-23(12-8-21)29(15-16-29)27(34)35/h3-14,17-18H,15-16H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 499.54 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[1-(4-fluorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71452131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).