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

C16H21N5O3 — CID 119529652

IUPACN-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)NCC(N)c2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O3/c1-11-16(21(23)24)12(2)20(19-11)9-8-15(22)18-10-14(17)13-6-4-3-5-7-13/h3-7,14H,8-10,17H2,1-2H3,(H,18,22)
InChIKeyFPCULGJNXULQQC-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.61
Rot. Bonds7

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

N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 119529652) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID119529652
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC NameN-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)NCC(N)c2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O3/c1-11-16(21(23)24)12(2)20(19-11)9-8-15(22)18-10-14(17)13-6-4-3-5-7-13/h3-7,14H,8-10,17H2,1-2H3,(H,18,22)
InChIKeyFPCULGJNXULQQC-UHFFFAOYSA-N
XLogP1.61
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974
2-[2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242165
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51186563
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19557805
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methylpyrimidin-2-yl)propanamide
CID 154755562
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901
2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-2-phenylbutanoic acid
CID 119201944
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2,3-dimethylbutyl)propanamide
CID 111484049
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 119529652) is N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(CCC(=O)NCC(N)c2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is FPCULGJNXULQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-11-16(21(23)24)12(2)20(19-11)9-8-15(22)18-10-14(17)13-6-4-3-5-7-13/h3-7,14H,8-10,17H2,1-2H3,(H,18,22).
What are the key properties of N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 331.38 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 119529652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).