N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C27H24N4O4 — CID 42732982

IUPACN-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C27H24N4O4/c1-17-8-10-22(18(2)12-17)31-25(14-21(30-31)19-6-4-3-5-7-19)29-26(32)15-28-27(33)20-9-11-23-24(13-20)35-16-34-23/h3-14H,15-16H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyUYJOTNDCTFGYKJ-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.25
Rot. Bonds6

About N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42732982) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42732982
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC NameN-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C27H24N4O4/c1-17-8-10-22(18(2)12-17)31-25(14-21(30-31)19-6-4-3-5-7-19)29-26(32)15-28-27(33)20-9-11-23-24(13-20)35-16-34-23/h3-14H,15-16H2,1-2H3,(H,28,33)(H,29,32)
InChIKeyUYJOTNDCTFGYKJ-UHFFFAOYSA-N
XLogP4.25
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 42732968
N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 42732971
N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 42741095
N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]-2-(2-methylpropylamino)acetamide
CID 1062073
N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide
CID 42730554
N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbutanamide
CID 42733696
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
CID 42754707
N-[2-[[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 42731321
N-[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 17394593
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 42735497
2-[(2,3-dimethylphenyl)carbamoyl-propylamino]-N-[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]acetamide
CID 5176068
N-[2-[4-(3,5-dimethylpyrazol-1-yl)-3-fluoroanilino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 55949657

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 42732982) is N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is Cc1ccc(-n2nc(-c3ccccc3)cc2NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UYJOTNDCTFGYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-17-8-10-22(18(2)12-17)31-25(14-21(30-31)19-6-4-3-5-7-19)29-26(32)15-28-27(33)20-9-11-23-24(13-20)35-16-34-23/h3-14H,15-16H2,1-2H3,(H,28,33)(H,29,32).
What are the key properties of N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42732982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).