N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide

C23H23N3O4 — CID 55446485

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H23N3O4/c1-4-25(13-17-10-11-19-20(12-17)30-14-29-19)23(28)22(27)21-15(2)24-26(16(21)3)18-8-6-5-7-9-18/h5-12H,4,13-14H2,1-3H3
InChIKeyGOHRDONJJSTITF-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.45
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide (PubChem CID 55446485) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide
PubChem CID55446485
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C23H23N3O4/c1-4-25(13-17-10-11-19-20(12-17)30-14-29-19)23(28)22(27)21-15(2)24-26(16(21)3)18-8-6-5-7-9-18/h5-12H,4,13-14H2,1-3H3
InChIKeyGOHRDONJJSTITF-UHFFFAOYSA-N
XLogP3.45
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-benzyl-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(furan-2-ylmethyl)-2-oxoacetamide
CID 34907626
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667626
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-methyl-N-[(2-phenylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 42791822
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
N-(1,3-benzodioxol-5-yl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2540316
N-[3-(diethylaminomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 46449018
(E)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46534299
N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 55650103
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573207
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 98786905

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide (CID 55446485) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide?
The InChIKey is GOHRDONJJSTITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-4-25(13-17-10-11-19-20(12-17)30-14-29-19)23(28)22(27)21-15(2)24-26(16(21)3)18-8-6-5-7-9-18/h5-12H,4,13-14H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide has a molecular weight of 405.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethyl-2-oxoacetamide is sourced from PubChem (CID 55446485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).