N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide

C16H18BrN3O3 — CID 35322727

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)NCc2ccc3c(c2)OCO3)c(C)c1Br
InChIInChI=1S/C16H18BrN3O3/c1-10-16(17)11(2)20(19-10)6-5-15(21)18-8-12-3-4-13-14(7-12)23-9-22-13/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,21)
InChIKeyDGHKCXKQGKEYDN-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.70
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 35322727) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID35322727
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)NCc2ccc3c(c2)OCO3)c(C)c1Br
InChIInChI=1S/C16H18BrN3O3/c1-10-16(17)11(2)20(19-10)6-5-15(21)18-8-12-3-4-13-14(7-12)23-9-22-13/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,21)
InChIKeyDGHKCXKQGKEYDN-UHFFFAOYSA-N
XLogP2.70
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-pyrrol-1-ylpropanamide
CID 3238528
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 35809933
N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 5156989
N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919917
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324360
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19293172
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethylimidazol-1-yl)propanamide
CID 131937873
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-bromo-4-methylanilino)propanamide
CID 109022653
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(5-methylfuran-2-yl)methyl]butanediamide
CID 3397094

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide (CID 35322727) is N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide is Cc1nn(CCC(=O)NCc2ccc3c(c2)OCO3)c(C)c1Br.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is DGHKCXKQGKEYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-10-16(17)11(2)20(19-10)6-5-15(21)18-8-12-3-4-13-14(7-12)23-9-22-13/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 380.24 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 35322727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).