(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

C24H25N3O3 — CID 8944016

IUPAC(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H25N3O3/c1-17-21(18(2)27(26-17)16-20-6-4-3-5-7-20)15-25-24(28)11-9-19-8-10-22-23(14-19)30-13-12-29-22/h3-11,14H,12-13,15-16H2,1-2H3,(H,25,28)/b11-9+
InChIKeyJXTILASFMKPSCL-PKNBQFBNSA-N
MW403.48 g/mol
LogP3.65
Rot. Bonds6

About (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (PubChem CID 8944016) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
PubChem CID8944016
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)/C=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H25N3O3/c1-17-21(18(2)27(26-17)16-20-6-4-3-5-7-20)15-25-24(28)11-9-19-8-10-22-23(14-19)30-13-12-29-22/h3-11,14H,12-13,15-16H2,1-2H3,(H,25,28)/b11-9+
InChIKeyJXTILASFMKPSCL-PKNBQFBNSA-N
XLogP3.65
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 8943973
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 8943367
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 27331380
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2-chlorophenyl)prop-2-enamide
CID 8943495
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8944723
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]prop-2-enamide
CID 86822381
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 74513874
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
CID 8944114
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]urea
CID 78879963
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide (CID 8944016) is (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)/C=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
The InChIKey is JXTILASFMKPSCL-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-17-21(18(2)27(26-17)16-20-6-4-3-5-7-20)15-25-24(28)11-9-19-8-10-22-23(14-19)30-13-12-29-22/h3-11,14H,12-13,15-16H2,1-2H3,(H,25,28)/b11-9+.
What are the key properties of (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide?
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide has a molecular weight of 403.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is sourced from PubChem (CID 8944016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).