3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide

C28H28N4O3 — CID 50768301

IUPAC3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
SMILESCN(C)c1ccc(CNC(=O)CCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H28N4O3/c1-31(2)23-12-8-20(9-13-23)17-29-27(33)15-11-22-18-32(24-6-4-3-5-7-24)30-28(22)21-10-14-25-26(16-21)35-19-34-25/h3-10,12-14,16,18H,11,15,17,19H2,1-2H3,(H,29,33)
InChIKeyMIPGMILXJZXGIY-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.58
Rot. Bonds8

About 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide

3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide (PubChem CID 50768301) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
PubChem CID50768301
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
SMILESCN(C)c1ccc(CNC(=O)CCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C28H28N4O3/c1-31(2)23-12-8-20(9-13-23)17-29-27(33)15-11-22-18-32(24-6-4-3-5-7-24)30-28(22)21-10-14-25-26(16-21)35-19-34-25/h3-10,12-14,16,18H,11,15,17,19H2,1-2H3,(H,29,33)
InChIKeyMIPGMILXJZXGIY-UHFFFAOYSA-N
XLogP4.58
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 50768331
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)propanamide
CID 50768256
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide
CID 50768344
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide
CID 46295856
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 26331039
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2365021
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 9140790
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine
CID 42214502
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 41388522
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide
CID 92866995
3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19513258
3-[4-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]propanamide
CID 29214560

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide (CID 50768301) is 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide is CN(C)c1ccc(CNC(=O)CCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
The InChIKey is MIPGMILXJZXGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-31(2)23-12-8-20(9-13-23)17-29-27(33)15-11-22-18-32(24-6-4-3-5-7-24)30-28(22)21-10-14-25-26(16-21)35-19-34-25/h3-10,12-14,16,18H,11,15,17,19H2,1-2H3,(H,29,33).
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide?
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide has a molecular weight of 468.56 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide is sourced from PubChem (CID 50768301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).