2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid

C21H20N4O6 — CID 19492193

IUPAC2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(Oc2cc(NC(=O)CCn3nccc3C(=O)O)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H20N4O6/c1-13-7-14(2)9-17(8-13)31-18-11-15(10-16(12-18)25(29)30)23-20(26)4-6-24-19(21(27)28)3-5-22-24/h3,5,7-12H,4,6H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyMEXBUKHAZMUZOM-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.93
Rot. Bonds8

About 2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid

2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19492193) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19492193
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(Oc2cc(NC(=O)CCn3nccc3C(=O)O)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H20N4O6/c1-13-7-14(2)9-17(8-13)31-18-11-15(10-16(12-18)25(29)30)23-20(26)4-6-24-19(21(27)28)3-5-22-24/h3,5,7-12H,4,6H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyMEXBUKHAZMUZOM-UHFFFAOYSA-N
XLogP3.93
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.93
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

3-[5-[[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490135
N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569914
2-[2-[3-(2-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485642
3-[5-[[3-(4-chlorophenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490129
3-(5-methylpyrazol-1-yl)-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]propanamide
CID 19570036
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555530
3-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498216
2-[4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500613
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19557809
1-[3-[3-(3-methylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470670
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19543747
4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496221

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19492193) is 2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid is Cc1cc(C)cc(Oc2cc(NC(=O)CCn3nccc3C(=O)O)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is MEXBUKHAZMUZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c1-13-7-14(2)9-17(8-13)31-18-11-15(10-16(12-18)25(29)30)23-20(26)4-6-24-19(21(27)28)3-5-22-24/h3,5,7-12H,4,6H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid?
2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 424.41 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19492193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).