N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide

C25H28N4O4 — CID 42735497

IUPACN-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H28N4O4/c1-16-8-6-7-9-18(16)29-22(13-21(27-29)25(2,3)4)26-23(30)14-28(5)24(31)17-10-11-19-20(12-17)33-15-32-19/h6-13H,14-15H2,1-5H3,(H,26,30)
InChIKeyAHYLJJRIBDIOMN-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.92
Rot. Bonds5

About N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide

N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 42735497) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID42735497
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H28N4O4/c1-16-8-6-7-9-18(16)29-22(13-21(27-29)25(2,3)4)26-23(30)14-28(5)24(31)17-10-11-19-20(12-17)33-15-32-19/h6-13H,14-15H2,1-5H3,(H,26,30)
InChIKeyAHYLJJRIBDIOMN-UHFFFAOYSA-N
XLogP3.92
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-4-phenylbenzamide
CID 42735487
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
CID 42735561
N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42733137
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[methyl-[(4-methylphenyl)carbamoyl]amino]acetamide
CID 42735900
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide
CID 5140232
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 42733389
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[methyl-[(3-methylphenyl)carbamoyl]amino]acetamide
CID 42735899
N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]-2-[methyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 42735904
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
CID 4657874
N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42740504
4-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3256656
3-bromo-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42733402

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide (CID 42735497) is N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide is Cc1ccccc1-n1nc(C(C)(C)C)cc1NC(=O)CN(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is AHYLJJRIBDIOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16-8-6-7-9-18(16)29-22(13-21(27-29)25(2,3)4)26-23(30)14-28(5)24(31)17-10-11-19-20(12-17)33-15-32-19/h6-13H,14-15H2,1-5H3,(H,26,30).
What are the key properties of N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide?
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42735497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).