N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C15H16N4O5 — CID 2981348

IUPACN-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O5/c1-8-14(19(21)22)9(2)18(17-8)10(3)15(20)16-11-4-5-12-13(6-11)24-7-23-12/h4-6,10H,7H2,1-3H3,(H,16,20)
InChIKeyJVSYWKCFFUSKMC-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.34
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 2981348) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID2981348
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(C(C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N4O5/c1-8-14(19(21)22)9(2)18(17-8)10(3)15(20)16-11-4-5-12-13(6-11)24-7-23-12/h4-6,10H,7H2,1-3H3,(H,16,20)
InChIKeyJVSYWKCFFUSKMC-UHFFFAOYSA-N
XLogP2.34
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.34
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

(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257235
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 19528536
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 2425463
N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4775008
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528547
(2S)-N-(5-chloro-2-methylphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257265
N-(2,5-dimethoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 84601774
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19528513
N-(1,3-benzodioxol-5-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1101533

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 2981348) is N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(C(C)C(=O)Nc2ccc3c(c2)OCO3)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is JVSYWKCFFUSKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-8-14(19(21)22)9(2)18(17-8)10(3)15(20)16-11-4-5-12-13(6-11)24-7-23-12/h4-6,10H,7H2,1-3H3,(H,16,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 332.32 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 2981348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).