N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide

C20H19N3O4 — CID 99937966

IUPACN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(NCC[C@@H]1COc2ccccc2O1)c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C20H19N3O4/c24-19-12-16(22-23(19)14-6-2-1-3-7-14)20(25)21-11-10-15-13-26-17-8-4-5-9-18(17)27-15/h1-9,12,15,22H,10-11,13H2,(H,21,25)/t15-/m1/s1
InChIKeyAZTZHCUJFQPDAW-OAHLLOKOSA-N
MW365.39 g/mol
LogP2.13
Rot. Bonds5

About N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide

N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 99937966) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
PubChem CID99937966
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC NameN-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(NCC[C@@H]1COc2ccccc2O1)c1cc(=O)n(-c2ccccc2)[nH]1
InChIInChI=1S/C20H19N3O4/c24-19-12-16(22-23(19)14-6-2-1-3-7-14)20(25)21-11-10-15-13-26-17-8-4-5-9-18(17)27-15/h1-9,12,15,22H,10-11,13H2,(H,21,25)/t15-/m1/s1
InChIKeyAZTZHCUJFQPDAW-OAHLLOKOSA-N
XLogP2.13
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 54252922
5-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 77090998
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 97153419
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-(2,4-dioxoimidazolidin-1-yl)acetamide
CID 99945179
1-(difluoromethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-3-carboxamide
CID 90651872
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 99930130
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
CID 99933072
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-methylindole-6-carboxamide
CID 97275321
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 72850967
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 126443498
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95863158

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide (CID 99937966) is N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide is O=C(NCC[C@@H]1COc2ccccc2O1)c1cc(=O)n(-c2ccccc2)[nH]1.
What is the InChIKey of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is AZTZHCUJFQPDAW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-19-12-16(22-23(19)14-6-2-1-3-7-14)20(25)21-11-10-15-13-26-17-8-4-5-9-18(17)27-15/h1-9,12,15,22H,10-11,13H2,(H,21,25)/t15-/m1/s1.
What are the key properties of N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide?
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 99937966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).