3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid

C16H18N4O7 — CID 120684284

IUPAC3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2nn(C)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H18N4O7/c1-19-8-11(20(24)25)15(18-19)16(23)17-10(7-14(21)22)9-4-5-12(26-2)13(6-9)27-3/h4-6,8,10H,7H2,1-3H3,(H,17,23)(H,21,22)
InChIKeyDLWJAHFPVPSFOD-UHFFFAOYSA-N
MW378.34 g/mol
LogP1.29
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid

3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid (PubChem CID 120684284) has the molecular formula C16H18N4O7 and a molecular weight of 378.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
PubChem CID120684284
Molecular FormulaC16H18N4O7
Molecular Weight378.34 g/mol
Exact Mass378.12
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2nn(C)cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H18N4O7/c1-19-8-11(20(24)25)15(18-19)16(23)17-10(7-14(21)22)9-4-5-12(26-2)13(6-9)27-3/h4-6,8,10H,7H2,1-3H3,(H,17,23)(H,21,22)
InChIKeyDLWJAHFPVPSFOD-UHFFFAOYSA-N
XLogP1.29
TPSA145.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-tert-butylphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid
CID 120686590
3-(3,4-dimethoxyphenyl)-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 45432925
(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid
CID 120686079
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
(3R)-3-(3,4-dimethoxyphenyl)-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 97209274
1-methyl-4-nitro-N-[1-(4-phenoxyphenyl)ethyl]pyrazole-3-carboxamide
CID 75395693
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]propanoate
CID 55608063
(3R)-3-(3,4-dimethoxyphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 95774883
(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 1267320
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533
3-(3,4-dimethoxyphenyl)-3-[[2-(tetrazol-1-yl)acetyl]amino]propanoic acid
CID 119164516
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid (CID 120684284) is 3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2nn(C)cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid?
The InChIKey is DLWJAHFPVPSFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O7/c1-19-8-11(20(24)25)15(18-19)16(23)17-10(7-14(21)22)9-4-5-12(26-2)13(6-9)27-3/h4-6,8,10H,7H2,1-3H3,(H,17,23)(H,21,22).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid has a molecular weight of 378.34 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120684284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).