2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide

C16H20N4O3 — CID 2100313

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
SMILESCc1nn(CC(=O)NCCCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3/c1-12-16(20(22)23)13(2)19(18-12)11-15(21)17-10-6-9-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,17,21)
InChIKeyRDUPFRRDUSZSTB-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.16
Rot. Bonds7

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide (PubChem CID 2100313) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
PubChem CID2100313
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
SMILESCc1nn(CC(=O)NCCCc2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3/c1-12-16(20(22)23)13(2)19(18-12)11-15(21)17-10-6-9-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,17,21)
InChIKeyRDUPFRRDUSZSTB-UHFFFAOYSA-N
XLogP2.16
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(3-phenylpropylamino)ethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869523
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17405209
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 41364963
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-hydroxyphenyl)propyl]propanamide
CID 56792528
N-[3-(benzimidazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 51215395
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide
CID 19515867
N-(1-benzylpyrazol-4-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19395788
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 17407098
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 37496971
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 19515868

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide (CID 2100313) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide is Cc1nn(CC(=O)NCCCc2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide?
The InChIKey is RDUPFRRDUSZSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-12-16(20(22)23)13(2)19(18-12)11-15(21)17-10-6-9-14-7-4-3-5-8-14/h3-5,7-8H,6,9-11H2,1-2H3,(H,17,21).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide has a molecular weight of 316.36 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 2100313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).