N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide

C21H21N3O4 — CID 4894502

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
SMILESO=C(CCc1ccccc1)C1=NNC(C(=O)Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H21N3O4/c25-18(8-6-14-4-2-1-3-5-14)16-13-17(24-23-16)21(26)22-15-7-9-19-20(12-15)28-11-10-27-19/h1-5,7,9,12,17,24H,6,8,10-11,13H2,(H,22,26)
InChIKeyCDFIVUHJDMHSFX-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.32
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide (PubChem CID 4894502) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
PubChem CID4894502
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
SMILESO=C(CCc1ccccc1)C1=NNC(C(=O)Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H21N3O4/c25-18(8-6-14-4-2-1-3-5-14)16-13-17(24-23-16)21(26)22-15-7-9-19-20(12-15)28-11-10-27-19/h1-5,7,9,12,17,24H,6,8,10-11,13H2,(H,22,26)
InChIKeyCDFIVUHJDMHSFX-UHFFFAOYSA-N
XLogP2.32
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide
CID 4897981
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)propanamide
CID 71192997
2-(dibenzylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112781040
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide
CID 109262736
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-4-carboxamide
CID 24698635
N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 24708049
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)propanamide
CID 51276703
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4R)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 2597901
trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 11881118
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide;hydrochloride
CID 119669203

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide (CID 4894502) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide is O=C(CCc1ccccc1)C1=NNC(C(=O)Nc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
The InChIKey is CDFIVUHJDMHSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-18(8-6-14-4-2-1-3-5-14)16-13-17(24-23-16)21(26)22-15-7-9-19-20(12-15)28-11-10-27-19/h1-5,7,9,12,17,24H,6,8,10-11,13H2,(H,22,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 4894502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).