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5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate

C30H34ClN5O4 — CID 159764695

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2ccc(OCC3C4(CC4)C34CC4)n2)nc1Cl.c1cc(OCC2C3(CC3)C23CC3)[nH]n1
InChIInChI=1S/C19H20ClN3O3.C11H14N2O/c1-2-25-17(24)12-3-4-14(21-16(12)20)23-10-5-15(22-23)26-11-13-18(6-7-18)19(13)8-9-19;1-6-12-13-9(1)14-7-8-10(2-3-10)11(8)4-5-11/h3-5,10,13H,2,6-9,11H2,1H3;1,6,8H,2-5,7H2,(H,12,13)
InChIKeyNFIRJBYNYDCOMN-UHFFFAOYSA-N
MW564.09 g/mol
LogP5.65
Rot. Bonds9

About 5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate

5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate (PubChem CID 159764695) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is 5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate
PubChem CID159764695
Molecular FormulaC30H34ClN5O4
Molecular Weight564.09 g/mol
Exact Mass563.23
IUPAC Name5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-n2ccc(OCC3C4(CC4)C34CC4)n2)nc1Cl.c1cc(OCC2C3(CC3)C23CC3)[nH]n1
InChIInChI=1S/C19H20ClN3O3.C11H14N2O/c1-2-25-17(24)12-3-4-14(21-16(12)20)23-10-5-15(22-23)26-11-13-18(6-7-18)19(13)8-9-19;1-6-12-13-9(1)14-7-8-10(2-3-10)11(8)4-5-11/h3-5,10,13H,2,6-9,11H2,1H3;1,6,8H,2-5,7H2,(H,12,13)
InChIKeyNFIRJBYNYDCOMN-UHFFFAOYSA-N
XLogP5.65
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.09
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate?
The IUPAC name of 5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate (CID 159764695) is 5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for 5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate?
The canonical SMILES for 5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(-n2ccc(OCC3C4(CC4)C34CC4)n2)nc1Cl.c1cc(OCC2C3(CC3)C23CC3)[nH]n1.
What is the InChIKey of 5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate?
The InChIKey is NFIRJBYNYDCOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3.C11H14N2O/c1-2-25-17(24)12-3-4-14(21-16(12)20)23-10-5-15(22-23)26-11-13-18(6-7-18)19(13)8-9-19;1-6-12-13-9(1)14-7-8-10(2-3-10)11(8)4-5-11/h3-5,10,13H,2,6-9,11H2,1H3;1,6,8H,2-5,7H2,(H,12,13).
What are the key properties of 5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate?
5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate has a molecular weight of 564.09 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dispiro[2.0.24.13]heptan-7-ylmethoxy)-1H-pyrazole;ethyl 2-chloro-6-[3-(dispiro[2.0.24.13]heptan-7-ylmethoxy)pyrazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 159764695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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