(2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide

C14H16N4O3 — CID 97340692

IUPAC(2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide
SMILESCc1ccccc1CNC(=O)[C@@H](C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H16N4O3/c1-10-5-3-4-6-12(10)7-15-14(19)11(2)17-9-13(8-16-17)18(20)21/h3-6,8-9,11H,7H2,1-2H3,(H,15,19)/t11-/m1/s1
InChIKeyUQMBGKXIZWNQLN-LLVKDONJSA-N
MW288.31 g/mol
LogP1.98
Rot. Bonds5

About (2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide

(2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide (PubChem CID 97340692) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide
PubChem CID97340692
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide
SMILESCc1ccccc1CNC(=O)[C@@H](C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H16N4O3/c1-10-5-3-4-6-12(10)7-15-14(19)11(2)17-9-13(8-16-17)18(20)21/h3-6,8-9,11H,7H2,1-2H3,(H,15,19)/t11-/m1/s1
InChIKeyUQMBGKXIZWNQLN-LLVKDONJSA-N
XLogP1.98
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(furan-2-ylmethyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 4918403
N-ethyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19534268
2-(4-nitropyrazol-1-yl)-N-(2-sulfanylethyl)propanamide
CID 19528811
(2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 95989737
N-[3-(2-methylphenoxy)-5-nitrophenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528845
N-butan-2-yl-2-(4-nitropyrazol-1-yl)propanamide
CID 19528821
N-[3-(dimethylamino)propyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528820
(2R)-N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950969
(2R)-N-(6-methyl-2-pyridinyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 7304876
N-(3-fluoro-4-methylphenyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 75517792
2-(4-nitropyrazol-1-yl)-N-(2,3,4,5,6-pentafluorophenyl)propanamide
CID 19528793
(2R)-N-(2,3-dichlorophenyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 7366681

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of (2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide (CID 97340692) is (2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for (2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide is Cc1ccccc1CNC(=O)[C@@H](C)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of (2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is UQMBGKXIZWNQLN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10-5-3-4-6-12(10)7-15-14(19)11(2)17-9-13(8-16-17)18(20)21/h3-6,8-9,11H,7H2,1-2H3,(H,15,19)/t11-/m1/s1.
What are the key properties of (2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide?
(2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 288.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-methylphenyl)methyl]-2-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 97340692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).