(2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone

C24H22FN3O2 — CID 168971768

IUPAC(2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone
SMILESCc1cc(C2=CC3(C2)CN(C(=O)c2cc(O)ccc2F)C3)n(-c2ccccc2C)n1
InChIInChI=1S/C24H22FN3O2/c1-15-5-3-4-6-21(15)28-22(9-16(2)26-28)17-11-24(12-17)13-27(14-24)23(30)19-10-18(29)7-8-20(19)25/h3-11,29H,12-14H2,1-2H3
InChIKeyNLGKZYJMKADQFP-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.26
Rot. Bonds3

About (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone

(2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone (PubChem CID 168971768) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone
PubChem CID168971768
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC Name(2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone
SMILESCc1cc(C2=CC3(C2)CN(C(=O)c2cc(O)ccc2F)C3)n(-c2ccccc2C)n1
InChIInChI=1S/C24H22FN3O2/c1-15-5-3-4-6-21(15)28-22(9-16(2)26-28)17-11-24(12-17)13-27(14-24)23(30)19-10-18(29)7-8-20(19)25/h3-11,29H,12-14H2,1-2H3
InChIKeyNLGKZYJMKADQFP-UHFFFAOYSA-N
XLogP4.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone?
The IUPAC name of (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone (CID 168971768) is (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone.
What is the SMILES notation for (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone?
The canonical SMILES for (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone is Cc1cc(C2=CC3(C2)CN(C(=O)c2cc(O)ccc2F)C3)n(-c2ccccc2C)n1.
What is the InChIKey of (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone?
The InChIKey is NLGKZYJMKADQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-15-5-3-4-6-21(15)28-22(9-16(2)26-28)17-11-24(12-17)13-27(14-24)23(30)19-10-18(29)7-8-20(19)25/h3-11,29H,12-14H2,1-2H3.
What are the key properties of (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone?
(2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone has a molecular weight of 403.46 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]hept-6-en-2-yl]methanone is sourced from PubChem (CID 168971768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).