About 2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane
2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane (PubChem CID 157272843) has the molecular formula C29H19BrCl2F2N10
and a molecular weight of 696.35 g/mol. Its IUPAC name is 2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane.
Molecular Properties
| Compound Name | 2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane |
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| PubChem CID | 157272843 |
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| Molecular Formula | C29H19BrCl2F2N10 |
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| Molecular Weight | 696.35 g/mol |
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| Exact Mass | 694.03 |
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| IUPAC Name | 2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane |
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| SMILES | Brc1ncccn1.C.C#Cc1cn(-c2cncc(F)c2)nc1Cl.Fc1cncc(-n2cc(C#Cc3ncccn3)c(Cl)n2)c1 |
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| InChI | InChI=1S/C14H7ClFN5.C10H5ClFN3.C4H3BrN2.CH4/c15-14-10(2-3-13-18-4-1-5-19-13)9-21(20-14)12-6-11(16)7-17-8-12;1-2-7-6-15(14-10(7)11)9-3-8(12)4-13-5-9;5-4-6-2-1-3-7-4;/h1,4-9H;1,3-6H;1-3H;1H4 |
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| InChIKey | AYSXTIRWUWHRDB-UHFFFAOYSA-N |
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| XLogP | 6.17 |
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| TPSA | 112.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 696.35 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane?
The IUPAC name of 2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane (CID 157272843) is 2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane.
What is the SMILES notation for 2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane?
The canonical SMILES for 2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane is Brc1ncccn1.C.C#Cc1cn(-c2cncc(F)c2)nc1Cl.Fc1cncc(-n2cc(C#Cc3ncccn3)c(Cl)n2)c1.
What is the InChIKey of 2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane?
The InChIKey is AYSXTIRWUWHRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFN5.C10H5ClFN3.C4H3BrN2.CH4/c15-14-10(2-3-13-18-4-1-5-19-13)9-21(20-14)12-6-11(16)7-17-8-12;1-2-7-6-15(14-10(7)11)9-3-8(12)4-13-5-9;5-4-6-2-1-3-7-4;/h1,4-9H;1,3-6H;1-3H;1H4.
What are the key properties of 2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane?
2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane has a molecular weight of 696.35 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyrimidine;3-(3-chloro-4-ethynylpyrazol-1-yl)-5-fluoropyridine;2-[2-[3-chloro-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]ethynyl]pyrimidine;methane is sourced from PubChem (CID 157272843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).