N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide

C24H18N4O5 — CID 166792153

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18N4O5/c29-24(25-17-8-11-21-22(14-17)33-13-12-32-21)20-15-27(18-4-2-1-3-5-18)26-23(20)16-6-9-19(10-7-16)28(30)31/h1-11,14-15H,12-13H2,(H,25,29)
InChIKeyISKMCVFZYYNBEA-UHFFFAOYSA-N
MW442.43 g/mol
LogP4.47
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 166792153) has the molecular formula C24H18N4O5 and a molecular weight of 442.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID166792153
Molecular FormulaC24H18N4O5
Molecular Weight442.43 g/mol
Exact Mass442.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18N4O5/c29-24(25-17-8-11-21-22(14-17)33-13-12-32-21)20-15-27(18-4-2-1-3-5-18)26-23(20)16-6-9-19(10-7-16)28(30)31/h1-11,14-15H,12-13H2,(H,25,29)
InChIKeyISKMCVFZYYNBEA-UHFFFAOYSA-N
XLogP4.47
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150426452
N-(3-chlorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 151307520
N-(3-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150668584
N-(4-acetylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 1287887
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-nitrophenyl)pyrazole-4-carboxamide
CID 2966748
1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 166792000
N-(2,3-difluorophenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150344989
3-(4-nitrophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 1289699
N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 167974587
N-(4-acetylphenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 1288195
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxamide
CID 4739458

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide (CID 166792153) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is ISKMCVFZYYNBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O5/c29-24(25-17-8-11-21-22(14-17)33-13-12-32-21)20-15-27(18-4-2-1-3-5-18)26-23(20)16-6-9-19(10-7-16)28(30)31/h1-11,14-15H,12-13H2,(H,25,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 442.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 166792153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).