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

C27H32N4O4 — CID 42733137

IUPACN-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N4O4/c1-5-6-14-30(26(33)19-12-13-21-22(15-19)35-18-34-21)17-25(32)28-24-16-23(27(2,3)4)29-31(24)20-10-8-7-9-11-20/h7-13,15-16H,5-6,14,17-18H2,1-4H3,(H,28,32)
InChIKeyMLPIYWSIUZYMFC-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.78
Rot. Bonds8

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

N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42733137) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42733137
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC NameN-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N4O4/c1-5-6-14-30(26(33)19-12-13-21-22(15-19)35-18-34-21)17-25(32)28-24-16-23(27(2,3)4)29-31(24)20-10-8-7-9-11-20/h7-13,15-16H,5-6,14,17-18H2,1-4H3,(H,28,32)
InChIKeyMLPIYWSIUZYMFC-UHFFFAOYSA-N
XLogP4.78
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-butyl-N-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42740504
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
CID 3503142
N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide
CID 4216357
N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 3561418
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 3660360
2-[butyl(dimethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 3401511
2-[butyl(phenylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733849
2-[butyl-(2-methoxyacetyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42733145
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentylnaphthalene-2-carboxamide
CID 3536419
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 42735497
N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 42733621
N-butyl-4-tert-butyl-N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 5217763

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 42733137) is N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MLPIYWSIUZYMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-5-6-14-30(26(33)19-12-13-21-22(15-19)35-18-34-21)17-25(32)28-24-16-23(27(2,3)4)29-31(24)20-10-8-7-9-11-20/h7-13,15-16H,5-6,14,17-18H2,1-4H3,(H,28,32).
What are the key properties of N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42733137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).