N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide

C19H16N4O5 — CID 90622579

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide
SMILESO=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O5/c24-19(13-5-7-15(8-6-13)23(25)26)21-14-9-20-22(10-14)11-16-12-27-17-3-1-2-4-18(17)28-16/h1-10,16H,11-12H2,(H,21,24)
InChIKeyUDSQGHPFTQQWEX-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.88
Rot. Bonds5

About N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide

N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide (PubChem CID 90622579) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide
PubChem CID90622579
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide
SMILESO=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O5/c24-19(13-5-7-15(8-6-13)23(25)26)21-14-9-20-22(10-14)11-16-12-27-17-3-1-2-4-18(17)28-16/h1-10,16H,11-12H2,(H,21,24)
InChIKeyUDSQGHPFTQQWEX-UHFFFAOYSA-N
XLogP2.88
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.88
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

2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide
CID 90622583
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-methoxybenzamide
CID 90622553
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide
CID 90622505
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 99883314
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570
4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145194
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-methoxybenzamide
CID 90622552
2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 90622715
(3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide
CID 99875998
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 99875862

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide (CID 90622579) is N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide is O=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide?
The InChIKey is UDSQGHPFTQQWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5/c24-19(13-5-7-15(8-6-13)23(25)26)21-14-9-20-22(10-14)11-16-12-27-17-3-1-2-4-18(17)28-16/h1-10,16H,11-12H2,(H,21,24).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide has a molecular weight of 380.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide is sourced from PubChem (CID 90622579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).