3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid

C22H22N4O6 — CID 19490135

IUPAC3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccnn3CCC(=O)O)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H22N4O6/c1-13-8-14(2)15(3)20(9-13)32-18-11-16(10-17(12-18)26(30)31)24-22(29)19-4-6-23-25(19)7-5-21(27)28/h4,6,8-12H,5,7H2,1-3H3,(H,24,29)(H,27,28)
InChIKeyRQXJFTOKUMCCEP-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.24
Rot. Bonds8

About 3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid

3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19490135) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19490135
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccnn3CCC(=O)O)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H22N4O6/c1-13-8-14(2)15(3)20(9-13)32-18-11-16(10-17(12-18)26(30)31)24-22(29)19-4-6-23-25(19)7-5-21(27)28/h4,6,8-12H,5,7H2,1-3H3,(H,24,29)(H,27,28)
InChIKeyRQXJFTOKUMCCEP-UHFFFAOYSA-N
XLogP4.24
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.24
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-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19475620
3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490129
2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492193
3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19555529
4-chloro-1-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19263664
1,5-dimethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19279666
N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569914
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19563604
2-(4-chloro-3-methylpyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]acetamide
CID 19521033
1-ethyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19262248
1-[2-[3-nitro-5-(2,3,5-trimethylphenoxy)anilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502615
3-(4-bromo-3-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19567808

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19490135) is 3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid is Cc1cc(C)c(C)c(Oc2cc(NC(=O)c3ccnn3CCC(=O)O)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is RQXJFTOKUMCCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-13-8-14(2)15(3)20(9-13)32-18-11-16(10-17(12-18)26(30)31)24-22(29)19-4-6-23-25(19)7-5-21(27)28/h4,6,8-12H,5,7H2,1-3H3,(H,24,29)(H,27,28).
What are the key properties of 3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid?
3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 438.44 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19490135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).