2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide

C19H15ClN4O5 — CID 90622583

IUPAC2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide
SMILESO=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H15ClN4O5/c20-16-6-5-13(24(26)27)7-15(16)19(25)22-12-8-21-23(9-12)10-14-11-28-17-3-1-2-4-18(17)29-14/h1-9,14H,10-11H2,(H,22,25)
InChIKeyBIRCIWRWGFHZMY-UHFFFAOYSA-N
MW414.81 g/mol
LogP3.54
Rot. Bonds5

About 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide

2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide (PubChem CID 90622583) has the molecular formula C19H15ClN4O5 and a molecular weight of 414.81 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide
PubChem CID90622583
Molecular FormulaC19H15ClN4O5
Molecular Weight414.81 g/mol
Exact Mass414.07
IUPAC Name2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide
SMILESO=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H15ClN4O5/c20-16-6-5-13(24(26)27)7-15(16)19(25)22-12-8-21-23(9-12)10-14-11-28-17-3-1-2-4-18(17)29-14/h1-9,14H,10-11H2,(H,22,25)
InChIKeyBIRCIWRWGFHZMY-UHFFFAOYSA-N
XLogP3.54
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 53.54
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'}

Analyze 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide
CID 90622579
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-fluorobenzamide
CID 90622648
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570
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
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-1H-indole-3-carboxamide
CID 99875901
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]butanamide
CID 90622542
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 99875862
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3H-benzimidazole-5-carboxamide
CID 90622505
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-methoxybenzamide
CID 90622553
2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-nitrobenzamide
CID 7924883
2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide (CID 90622583) is 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide is O=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide?
The InChIKey is BIRCIWRWGFHZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5/c20-16-6-5-13(24(26)27)7-15(16)19(25)22-12-8-21-23(9-12)10-14-11-28-17-3-1-2-4-18(17)29-14/h1-9,14H,10-11H2,(H,22,25).
What are the key properties of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide?
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide has a molecular weight of 414.81 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-nitrobenzamide is sourced from PubChem (CID 90622583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).