N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide

C21H21N3O3 — CID 18143612

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
SMILESCC(NC(=O)CCc1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O3/c1-15(17-8-9-19-20(11-17)27-14-26-19)23-21(25)10-7-16-12-22-24(13-16)18-5-3-2-4-6-18/h2-6,8-9,11-13,15H,7,10,14H2,1H3,(H,23,25)
InChIKeyOIIXBCIHSBSRDQ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.41
Rot. Bonds6

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide (PubChem CID 18143612) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
PubChem CID18143612
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
SMILESCC(NC(=O)CCc1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O3/c1-15(17-8-9-19-20(11-17)27-14-26-19)23-21(25)10-7-16-12-22-24(13-16)18-5-3-2-4-6-18/h2-6,8-9,11-13,15H,7,10,14H2,1H3,(H,23,25)
InChIKeyOIIXBCIHSBSRDQ-UHFFFAOYSA-N
XLogP3.41
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 55524175
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)propanamide
CID 50768256
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]propanamide
CID 92866995
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 46685666
N-[(2S)-1-aminopropan-2-yl]-3-(1-phenylpyrazol-4-yl)propanamide;hydrochloride
CID 120507987
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-dimethylphenyl)ethyl]propanamide
CID 132651011
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688433
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-chloro-4-methylphenyl)propanamide
CID 18143648
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618
3-methyl-2-[3-(1-phenylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119212150
3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]urea
CID 41215402

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide (CID 18143612) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide is CC(NC(=O)CCc1cnn(-c2ccccc2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide?
The InChIKey is OIIXBCIHSBSRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-15(17-8-9-19-20(11-17)27-14-26-19)23-21(25)10-7-16-12-22-24(13-16)18-5-3-2-4-6-18/h2-6,8-9,11-13,15H,7,10,14H2,1H3,(H,23,25).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide has a molecular weight of 363.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 18143612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).