2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C21H20F2N4O4 — CID 42887204

IUPAC2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)C(C)Nc2ccc3c(c2)OC(F)(F)O3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20F2N4O4/c1-12(24-14-9-10-16-17(11-14)31-21(22,23)30-16)19(28)25-18-13(2)26(3)27(20(18)29)15-7-5-4-6-8-15/h4-12,24H,1-3H3,(H,25,28)
InChIKeyPSWWXMOEUFLGSN-UHFFFAOYSA-N
MW430.41 g/mol
LogP3.25
Rot. Bonds5

About 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 42887204) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
PubChem CID42887204
Molecular FormulaC21H20F2N4O4
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC Name2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
SMILESCc1c(NC(=O)C(C)Nc2ccc3c(c2)OC(F)(F)O3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H20F2N4O4/c1-12(24-14-9-10-16-17(11-14)31-21(22,23)30-16)19(28)25-18-13(2)26(3)27(20(18)29)15-7-5-4-6-8-15/h4-12,24H,1-3H3,(H,25,28)
InChIKeyPSWWXMOEUFLGSN-UHFFFAOYSA-N
XLogP3.25
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide 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

2-(2,3-dimethylanilino)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 51224570
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
2-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylbutanamide
CID 3047143
N-(2,4-dichlorophenyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]propanamide
CID 55351325
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 78817663
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688
2-[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl]sulfanylacetic acid
CID 2125351
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
(2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(2-ethoxyphenyl)propanamide
CID 37304550
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-prop-2-ynylpropanamide
CID 43113643
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide
CID 1045739
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-methylsulfonylanilino)propanamide
CID 2912654

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The IUPAC name of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 42887204) is 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.
What is the SMILES notation for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The canonical SMILES for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1c(NC(=O)C(C)Nc2ccc3c(c2)OC(F)(F)O3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
The InChIKey is PSWWXMOEUFLGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c1-12(24-14-9-10-16-17(11-14)31-21(22,23)30-16)19(28)25-18-13(2)26(3)27(20(18)29)15-7-5-4-6-8-15/h4-12,24H,1-3H3,(H,25,28).
What are the key properties of 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 430.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 42887204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).