1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid

C21H20N4O6 — CID 19502615

IUPAC1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3cc(C(=O)O)cn3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H20N4O6/c1-12-4-13(2)14(3)19(5-12)31-18-7-16(6-17(8-18)25(29)30)23-20(26)11-24-10-15(9-22-24)21(27)28/h4-10H,11H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyQDTNEBDOFVRVKW-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.85
Rot. Bonds7

About 1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502615) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502615
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3cc(C(=O)O)cn3)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H20N4O6/c1-12-4-13(2)14(3)19(5-12)31-18-7-16(6-17(8-18)25(29)30)23-20(26)11-24-10-15(9-22-24)21(27)28/h4-10H,11H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyQDTNEBDOFVRVKW-UHFFFAOYSA-N
XLogP3.85
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
CID 19521033
3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19555529
1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502619
N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530848
2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500613
2-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19528832
3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19567808
2-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19475620
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
CID 19520924
3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490135
2-[4-[[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500742
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19563604

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502615) is 1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid is Cc1cc(C)c(C)c(Oc2cc(NC(=O)Cn3cc(C(=O)O)cn3)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is QDTNEBDOFVRVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c1-12-4-13(2)14(3)19(5-12)31-18-7-16(6-17(8-18)25(29)30)23-20(26)11-24-10-15(9-22-24)21(27)28/h4-10H,11H2,1-3H3,(H,23,26)(H,27,28).
What are the key properties of 1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 424.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).