[6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone

C23H20ClF2N3O2 — CID 168971753

IUPAC[6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone
SMILESCc1cnn(C2CC3(C2)CN(C(=O)c2cc(O)ccc2F)C3)c1-c1cc(F)ccc1Cl
InChIInChI=1S/C23H20ClF2N3O2/c1-13-10-27-29(21(13)17-6-14(25)2-4-19(17)24)15-8-23(9-15)11-28(12-23)22(31)18-7-16(30)3-5-20(18)26/h2-7,10,15,30H,8-9,11-12H2,1H3
InChIKeyZCPALUGKYBTVJC-UHFFFAOYSA-N
MW443.88 g/mol
LogP4.97
Rot. Bonds3

About [6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone

[6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone (PubChem CID 168971753) has the molecular formula C23H20ClF2N3O2 and a molecular weight of 443.88 g/mol. Its IUPAC name is [6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone
PubChem CID168971753
Molecular FormulaC23H20ClF2N3O2
Molecular Weight443.88 g/mol
Exact Mass443.12
IUPAC Name[6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone
SMILESCc1cnn(C2CC3(C2)CN(C(=O)c2cc(O)ccc2F)C3)c1-c1cc(F)ccc1Cl
InChIInChI=1S/C23H20ClF2N3O2/c1-13-10-27-29(21(13)17-6-14(25)2-4-19(17)24)15-8-23(9-15)11-28(12-23)22(31)18-7-16(30)3-5-20(18)26/h2-7,10,15,30H,8-9,11-12H2,1H3
InChIKeyZCPALUGKYBTVJC-UHFFFAOYSA-N
XLogP4.97
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971689
(2-Fluoro-5-hydroxyphenyl)-[6-[4-methyl-3-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971705
(2-Fluoro-5-hydroxyphenyl)-[6-[5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971708
(2-Fluoro-5-hydroxyphenyl)-[6-[3-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971719
(2-Fluoro-5-hydroxyphenyl)-[6-[5-(2-fluorophenyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971738
(2,4-Difluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971741
(2-Fluoro-5-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971744
[6-[5-(2,5-Difluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone
CID 168971751
[6-[3-(2-Chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone
CID 168971755
(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
(4-Fluoro-3-hydroxyphenyl)-[6-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 168971803
US20240308985, Comparator 495
CID 168971856

Frequently Asked Questions

What is the IUPAC name of [6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone?
The IUPAC name of [6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone (CID 168971753) is [6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone.
What is the SMILES notation for [6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone?
The canonical SMILES for [6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone is Cc1cnn(C2CC3(C2)CN(C(=O)c2cc(O)ccc2F)C3)c1-c1cc(F)ccc1Cl.
What is the InChIKey of [6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone?
The InChIKey is ZCPALUGKYBTVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O2/c1-13-10-27-29(21(13)17-6-14(25)2-4-19(17)24)15-8-23(9-15)11-28(12-23)22(31)18-7-16(30)3-5-20(18)26/h2-7,10,15,30H,8-9,11-12H2,1H3.
What are the key properties of [6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone?
[6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone has a molecular weight of 443.88 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(2-chloro-5-fluorophenyl)-4-methylpyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-(2-fluoro-5-hydroxyphenyl)methanone is sourced from PubChem (CID 168971753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).