2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
C66H63F5IN13O — CID 158539238
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
SMILESFc1cccc(-c2cc3n(n2)CCCC3)c1.Fc1cccc(-c2cc3n(n2)CCNC3)c1.Fc1cccc(-c2nn3c(c2I)CCCC3)c1.NC(=O)c1c(-c2cccc(F)c2)nn2c1CCCC2.[C-]#[N+]c1c(-c2cccc(F)c2)nn2c1CCCC2
InChIInChI=1S/C14H14FN3O.C14H12FN3.C13H12FIN2.C13H13FN2.C12H12FN3/c15-10-5-3-4-9(8-10)13-12(14(16)19)11-6-1-2-7-18(11)17-13;1-16-14-12-7-2-3-8-18(12)17-13(14)10-5-4-6-11(15)9-10;14-10-5-3-4-9(8-10)13-12(15)11-6-1-2-7-17(11)16-13;14-11-5-3-4-10(8-11)13-9-12-6-1-2-7-16(12)15-13;13-10-3-1-2-9(6-10)12-7-11-8-14-4-5-16(11)15-12/h3-5,8H,1-2,6-7H2,(H2,16,19);4-6,9H,2-3,7-8H2;3-5,8H,1-2,6-7H2;3-5,8-9H,1-2,6-7H2;1-3,6-7,14H,4-5,8H2
InChIKeyHOHWVSLSAVSLBC-UHFFFAOYSA-N
MW1276.21 g/mol
LogP14.15
Rot. Bonds6
About 2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 158539238) has the molecular formula C66H63F5IN13O and a molecular weight of 1276.21 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 158539238 |
| Molecular Formula | C66H63F5IN13O |
| Molecular Weight | 1276.21 g/mol |
| Exact Mass | 1275.42 |
| IUPAC Name | 2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide |
| SMILES | Fc1cccc(-c2cc3n(n2)CCCC3)c1.Fc1cccc(-c2cc3n(n2)CCNC3)c1.Fc1cccc(-c2nn3c(c2I)CCCC3)c1.NC(=O)c1c(-c2cccc(F)c2)nn2c1CCCC2.[C-]#[N+]c1c(-c2cccc(F)c2)nn2c1CCCC2 |
| InChI | InChI=1S/C14H14FN3O.C14H12FN3.C13H12FIN2.C13H13FN2.C12H12FN3/c15-10-5-3-4-9(8-10)13-12(14(16)19)11-6-1-2-7-18(11)17-13;1-16-14-12-7-2-3-8-18(12)17-13(14)10-5-4-6-11(15)9-10;14-10-5-3-4-9(8-10)13-12(15)11-6-1-2-7-17(11)16-13;14-11-5-3-4-10(8-11)13-9-12-6-1-2-7-16(12)15-13;13-10-3-1-2-9(6-10)12-7-11-8-14-4-5-16(11)15-12/h3-5,8H,1-2,6-7H2,(H2,16,19);4-6,9H,2-3,7-8H2;3-5,8H,1-2,6-7H2;3-5,8-9H,1-2,6-7H2;1-3,6-7,14H,4-5,8H2 |
| InChIKey | HOHWVSLSAVSLBC-UHFFFAOYSA-N |
| XLogP | 14.15 |
| TPSA | 148.58 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 86 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1276.21 |
| LogP ≤ 5 | 14.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (CID 158539238) is 2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is Fc1cccc(-c2cc3n(n2)CCCC3)c1.Fc1cccc(-c2cc3n(n2)CCNC3)c1.Fc1cccc(-c2nn3c(c2I)CCCC3)c1.NC(=O)c1c(-c2cccc(F)c2)nn2c1CCCC2.[C-]#[N+]c1c(-c2cccc(F)c2)nn2c1CCCC2.
What is the InChIKey of 2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is HOHWVSLSAVSLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O.C14H12FN3.C13H12FIN2.C13H13FN2.C12H12FN3/c15-10-5-3-4-9(8-10)13-12(14(16)19)11-6-1-2-7-18(11)17-13;1-16-14-12-7-2-3-8-18(12)17-13(14)10-5-4-6-11(15)9-10;14-10-5-3-4-9(8-10)13-12(15)11-6-1-2-7-17(11)16-13;14-11-5-3-4-10(8-11)13-9-12-6-1-2-7-16(12)15-13;13-10-3-1-2-9(6-10)12-7-11-8-14-4-5-16(11)15-12/h3-5,8H,1-2,6-7H2,(H2,16,19);4-6,9H,2-3,7-8H2;3-5,8H,1-2,6-7H2;3-5,8-9H,1-2,6-7H2;1-3,6-7,14H,4-5,8H2.
What are the key properties of 2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 1276.21 g/mol, XLogP of 14.15, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-3-isocyano-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;2-(3-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 158539238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158539238 — identifiers, structure, computed properties (public domain)
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