4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide

C18H21N3O4 — CID 78772171

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide
SMILESCC(C)n1nccc1NC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H21N3O4/c1-12(2)21-17(7-8-19-21)20-18(23)6-4-14(22)13-3-5-15-16(11-13)25-10-9-24-15/h3,5,7-8,11-12H,4,6,9-10H2,1-2H3,(H,20,23)
InChIKeyQRTTWIFNDMUUQY-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.84
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide (PubChem CID 78772171) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide
PubChem CID78772171
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide
SMILESCC(C)n1nccc1NC(=O)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H21N3O4/c1-12(2)21-17(7-8-19-21)20-18(23)6-4-14(22)13-3-5-15-16(11-13)25-10-9-24-15/h3,5,7-8,11-12H,4,6,9-10H2,1-2H3,(H,20,23)
InChIKeyQRTTWIFNDMUUQY-UHFFFAOYSA-N
XLogP2.84
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide 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

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 51193915
4-(4-ethylphenyl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide
CID 78772185
3-(1,3-benzodioxol-5-yl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 30186764
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981251
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(1,3,5-trimethylpyrazol-4-yl)butanamide
CID 30710459
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methyl-1,3-thiazol-2-yl)-4-oxobutanamide
CID 51158632
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 95130191
methyl (3R)-3-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]amino]butanoate
CID 95767085
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 29198112
N-(4-acetamidobutyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 110355187
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide (CID 78772171) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide is CC(C)n1nccc1NC(=O)CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide?
The InChIKey is QRTTWIFNDMUUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(2)21-17(7-8-19-21)20-18(23)6-4-14(22)13-3-5-15-16(11-13)25-10-9-24-15/h3,5,7-8,11-12H,4,6,9-10H2,1-2H3,(H,20,23).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide has a molecular weight of 343.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(2-propan-2-ylpyrazol-3-yl)butanamide is sourced from PubChem (CID 78772171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).