1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid
C36H32F2N8O3 — CID 158885430
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid
SMILESNc1ccn(-c2ccncc2F)n1.O=C(Nc1ccn(-c2ccncc2F)n1)C1(c2ccccc2)CC1.O=C(O)C1(c2ccccc2)CC1
InChIInChI=1S/C18H15FN4O.C10H10O2.C8H7FN4/c19-14-12-20-10-6-15(14)23-11-7-16(22-23)21-17(24)18(8-9-18)13-4-2-1-3-5-13;11-9(12)10(6-7-10)8-4-2-1-3-5-8;9-6-5-11-3-1-7(6)13-4-2-8(10)12-13/h1-7,10-12H,8-9H2,(H,21,22,24);1-5H,6-7H2,(H,11,12);1-5H,(H2,10,12)
InChIKeyJDOLAEPAMPSGKT-UHFFFAOYSA-N
MW662.70 g/mol
LogP5.87
Rot. Bonds7
About 1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid
1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid (PubChem CID 158885430) has the molecular formula C36H32F2N8O3 and a molecular weight of 662.70 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid |
|---|---|
| PubChem CID | 158885430 |
| Molecular Formula | C36H32F2N8O3 |
| Molecular Weight | 662.70 g/mol |
| Exact Mass | 662.26 |
| IUPAC Name | 1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid |
| SMILES | Nc1ccn(-c2ccncc2F)n1.O=C(Nc1ccn(-c2ccncc2F)n1)C1(c2ccccc2)CC1.O=C(O)C1(c2ccccc2)CC1 |
| InChI | InChI=1S/C18H15FN4O.C10H10O2.C8H7FN4/c19-14-12-20-10-6-15(14)23-11-7-16(22-23)21-17(24)18(8-9-18)13-4-2-1-3-5-13;11-9(12)10(6-7-10)8-4-2-1-3-5-8;9-6-5-11-3-1-7(6)13-4-2-8(10)12-13/h1-7,10-12H,8-9H2,(H,21,22,24);1-5H,6-7H2,(H,11,12);1-5H,(H2,10,12) |
| InChIKey | JDOLAEPAMPSGKT-UHFFFAOYSA-N |
| XLogP | 5.87 |
| TPSA | 153.84 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 49 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 662.70 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid (CID 158885430) is 1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid is Nc1ccn(-c2ccncc2F)n1.O=C(Nc1ccn(-c2ccncc2F)n1)C1(c2ccccc2)CC1.O=C(O)C1(c2ccccc2)CC1.
What is the InChIKey of 1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid?
The InChIKey is JDOLAEPAMPSGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O.C10H10O2.C8H7FN4/c19-14-12-20-10-6-15(14)23-11-7-16(22-23)21-17(24)18(8-9-18)13-4-2-1-3-5-13;11-9(12)10(6-7-10)8-4-2-1-3-5-8;9-6-5-11-3-1-7(6)13-4-2-8(10)12-13/h1-7,10-12H,8-9H2,(H,21,22,24);1-5H,6-7H2,(H,11,12);1-5H,(H2,10,12).
What are the key properties of 1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid?
1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid has a molecular weight of 662.70 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pyridinyl)pyrazol-3-amine;N-[1-(3-fluoro-4-pyridinyl)pyrazol-3-yl]-1-phenylcyclopropane-1-carboxamide;1-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 158885430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158885430 — identifiers, structure, computed properties (public domain)
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