N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide

C16H20N4O4 — CID 95156216

IUPACN-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
SMILESCO[C@H](CNC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C16H20N4O4/c1-16(2,19-11-13(9-18-19)20(22)23)15(21)17-10-14(24-3)12-7-5-4-6-8-12/h4-9,11,14H,10H2,1-3H3,(H,17,21)/t14-/m1/s1
InChIKeyRPYSCDWSBUJCPW-CQSZACIVSA-N
MW332.36 g/mol
LogP2.03
Rot. Bonds7

About N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide

N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide (PubChem CID 95156216) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
PubChem CID95156216
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC NameN-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
SMILESCO[C@H](CNC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1)c1ccccc1
InChIInChI=1S/C16H20N4O4/c1-16(2,19-11-13(9-18-19)20(22)23)15(21)17-10-14(24-3)12-7-5-4-6-8-12/h4-9,11,14H,10H2,1-3H3,(H,17,21)/t14-/m1/s1
InChIKeyRPYSCDWSBUJCPW-CQSZACIVSA-N
XLogP2.03
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
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

2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243227
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid
CID 119364109
2-methyl-2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120813654
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19571772
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 19340579
2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid
CID 119351884
4-nitro-1-(2-phenylpropan-2-yl)pyrazole
CID 71259543
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid
CID 115001116

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide (CID 95156216) is N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide is CO[C@H](CNC(=O)C(C)(C)n1cc([N+](=O)[O-])cn1)c1ccccc1.
What is the InChIKey of N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is RPYSCDWSBUJCPW-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-16(2,19-11-13(9-18-19)20(22)23)15(21)17-10-14(24-3)12-7-5-4-6-8-12/h4-9,11,14H,10H2,1-3H3,(H,17,21)/t14-/m1/s1.
What are the key properties of N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide?
N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 332.36 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 95156216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).