[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate

C22H22N4O5 — CID 55928329

IUPAC[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESCc1cc(C)n(-c2ccc(COC(=O)[C@H](C)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C22H22N4O5/c1-14-11-15(2)25(24-14)19-9-7-17(8-10-19)13-31-22(28)16(3)23-21(27)18-5-4-6-20(12-18)26(29)30/h4-12,16H,13H2,1-3H3,(H,23,27)/t16-/m0/s1
InChIKeyMJRIOLLBMHJLIQ-INIZCTEOSA-N
MW422.44 g/mol
LogP3.26
Rot. Bonds7

About [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate

[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 55928329) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
PubChem CID55928329
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESCc1cc(C)n(-c2ccc(COC(=O)[C@H](C)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1
InChIInChI=1S/C22H22N4O5/c1-14-11-15(2)25(24-14)19-9-7-17(8-10-19)13-31-22(28)16(3)23-21(27)18-5-4-6-20(12-18)26(29)30/h4-12,16H,13H2,1-3H3,(H,23,27)/t16-/m0/s1
InChIKeyMJRIOLLBMHJLIQ-INIZCTEOSA-N
XLogP3.26
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.26
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'}

Analyze [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309508
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309534
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309489
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19293636
N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55363872
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
4-(3,5-dimethylpyrazol-1-yl)-N'-(4-nitrophenyl)benzohydrazide
CID 4862138
N-[(2S)-1-aminopropan-2-yl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 120507810
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309342

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate (CID 55928329) is [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate is Cc1cc(C)n(-c2ccc(COC(=O)[C@H](C)NC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1.
What is the InChIKey of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is MJRIOLLBMHJLIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-14-11-15(2)25(24-14)19-9-7-17(8-10-19)13-31-22(28)16(3)23-21(27)18-5-4-6-20(12-18)26(29)30/h4-12,16H,13H2,1-3H3,(H,23,27)/t16-/m0/s1.
What are the key properties of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 422.44 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 55928329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).