1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide

C24H23F2N3O3 — CID 55639493

IUPAC1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C24H23F2N3O3/c1-14-22(15(2)29(28-14)19-8-6-16(25)12-18(19)26)23(30)27-17-7-9-20-21(13-17)32-24(31-20)10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,27,30)
InChIKeyHXCJPKZZUZPURP-UHFFFAOYSA-N
MW439.46 g/mol
LogP5.45
Rot. Bonds3

About 1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide

1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide (PubChem CID 55639493) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide
PubChem CID55639493
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C24H23F2N3O3/c1-14-22(15(2)29(28-14)19-8-6-16(25)12-18(19)26)23(30)27-17-7-9-20-21(13-17)32-24(31-20)10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,27,30)
InChIKeyHXCJPKZZUZPURP-UHFFFAOYSA-N
XLogP5.45
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-difluorophenyl)-N-(4-iodophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55639239
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 55638722
1-(2,4-difluorophenyl)-N-[4-(2-hydroxycyclohexyl)oxyphenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 86974256
N-[4-(cyanomethoxy)phenyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55638721
3-fluoro-4-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26707616
N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961631
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 24516156
ethyl (E)-3-[4-[[1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]amino]phenyl]prop-2-enoate
CID 55638881
2,4-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-1,3-thiazole-5-carboxamide
CID 86913347
N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 86942729
5-fluoro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-indole-2-carboxamide
CID 46557541
4-fluoro-N-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl]benzamide
CID 24647250

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide (CID 55639493) is 1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of 1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide?
The InChIKey is HXCJPKZZUZPURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-14-22(15(2)29(28-14)19-8-6-16(25)12-18(19)26)23(30)27-17-7-9-20-21(13-17)32-24(31-20)10-4-3-5-11-24/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,27,30).
What are the key properties of 1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide?
1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide has a molecular weight of 439.46 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3,5-dimethyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrazole-4-carboxamide is sourced from PubChem (CID 55639493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).