2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid

C18H18ClN3O3 — CID 134587403

IUPAC2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc(OCCC3C4(CC4)C34CC4)n2)nc1Cl
InChIInChI=1S/C18H18ClN3O3/c19-15-11(16(23)24)1-2-13(20-15)22-9-3-14(21-22)25-10-4-12-17(5-6-17)18(12)7-8-18/h1-3,9,12H,4-8,10H2,(H,23,24)
InChIKeyDSXUOYJTUPGQFV-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.58
Rot. Bonds6

About 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid

2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 134587403) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
PubChem CID134587403
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc(OCCC3C4(CC4)C34CC4)n2)nc1Cl
InChIInChI=1S/C18H18ClN3O3/c19-15-11(16(23)24)1-2-13(20-15)22-9-3-14(21-22)25-10-4-12-17(5-6-17)18(12)7-8-18/h1-3,9,12H,4-8,10H2,(H,23,24)
InChIKeyDSXUOYJTUPGQFV-UHFFFAOYSA-N
XLogP3.58
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid (CID 134587403) is 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-n2ccc(OCCC3C4(CC4)C34CC4)n2)nc1Cl.
What is the InChIKey of 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is DSXUOYJTUPGQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-15-11(16(23)24)1-2-13(20-15)22-9-3-14(21-22)25-10-4-12-17(5-6-17)18(12)7-8-18/h1-3,9,12H,4-8,10H2,(H,23,24).
What are the key properties of 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?
2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 359.81 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134587403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).