3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide

C23H25N3O3 — CID 50768344

IUPAC3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O3/c1-3-16(2)24-22(27)12-10-18-14-26(19-7-5-4-6-8-19)25-23(18)17-9-11-20-21(13-17)29-15-28-20/h4-9,11,13-14,16H,3,10,12,15H2,1-2H3,(H,24,27)
InChIKeyPALICIGIJSOXJV-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.12
Rot. Bonds7

About 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide

3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide (PubChem CID 50768344) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide
PubChem CID50768344
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)CCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25N3O3/c1-3-16(2)24-22(27)12-10-18-14-26(19-7-5-4-6-8-19)25-23(18)17-9-11-20-21(13-17)29-15-28-20/h4-9,11,13-14,16H,3,10,12,15H2,1-2H3,(H,24,27)
InChIKeyPALICIGIJSOXJV-UHFFFAOYSA-N
XLogP4.12
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)propanamide
CID 50768256
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 26331039
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 50768331
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide
CID 92866995
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 50768301
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine
CID 42214502
N-[(2R)-butan-2-yl]-2-[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]acetamide
CID 8915030
3-[4-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]propanamide
CID 29214560
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18143612
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 25382523
N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
CID 25281255
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]propanamide
CID 46295856

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide (CID 50768344) is 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide is CCC(C)NC(=O)CCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide?
The InChIKey is PALICIGIJSOXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-16(2)24-22(27)12-10-18-14-26(19-7-5-4-6-8-19)25-23(18)17-9-11-20-21(13-17)29-15-28-20/h4-9,11,13-14,16H,3,10,12,15H2,1-2H3,(H,24,27).
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide?
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide has a molecular weight of 391.47 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide is sourced from PubChem (CID 50768344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).