N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide

C21H18N4O5 — CID 21369111

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cccc(NC(=O)Cc2ccc3oc(=O)oc3c2)c1
InChIInChI=1S/C21H18N4O5/c1-11-19(12(2)25-24-11)23-20(27)14-4-3-5-15(10-14)22-18(26)9-13-6-7-16-17(8-13)30-21(28)29-16/h3-8,10H,9H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyZZPFGPTZDXCBCP-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.16
Rot. Bonds5

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide (PubChem CID 21369111) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide
PubChem CID21369111
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cccc(NC(=O)Cc2ccc3oc(=O)oc3c2)c1
InChIInChI=1S/C21H18N4O5/c1-11-19(12(2)25-24-11)23-20(27)14-4-3-5-15(10-14)22-18(26)9-13-6-7-16-17(8-13)30-21(28)29-16/h3-8,10H,9H2,1-2H3,(H,22,26)(H,23,27)(H,24,25)
InChIKeyZZPFGPTZDXCBCP-UHFFFAOYSA-N
XLogP3.16
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide (CID 21369111) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide is Cc1n[nH]c(C)c1NC(=O)c1cccc(NC(=O)Cc2ccc3oc(=O)oc3c2)c1.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide?
The InChIKey is ZZPFGPTZDXCBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-11-19(12(2)25-24-11)23-20(27)14-4-3-5-15(10-14)22-18(26)9-13-6-7-16-17(8-13)30-21(28)29-16/h3-8,10H,9H2,1-2H3,(H,22,26)(H,23,27)(H,24,25).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide has a molecular weight of 406.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide is sourced from PubChem (CID 21369111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).