3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid

C13H13N3O5 — CID 61305387

IUPAC3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid
SMILESCC1=NN(c2ccccc2[N+](=O)[O-])C(=O)C1CCC(=O)O
InChIInChI=1S/C13H13N3O5/c1-8-9(6-7-12(17)18)13(19)15(14-8)10-4-2-3-5-11(10)16(20)21/h2-5,9H,6-7H2,1H3,(H,17,18)
InChIKeyCYPAPUUHHWGRKT-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.80
Rot. Bonds5

About 3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid

3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid (PubChem CID 61305387) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid
PubChem CID61305387
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid
SMILESCC1=NN(c2ccccc2[N+](=O)[O-])C(=O)C1CCC(=O)O
InChIInChI=1S/C13H13N3O5/c1-8-9(6-7-12(17)18)13(19)15(14-8)10-4-2-3-5-11(10)16(20)21/h2-5,9H,6-7H2,1H3,(H,17,18)
InChIKeyCYPAPUUHHWGRKT-UHFFFAOYSA-N
XLogP1.80
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 43150045
5-methyl-4-(2-nitrophenyl)sulfanyl-2-phenyl-4H-pyrazol-3-one
CID 3124381
2-(2-bromophenyl)-5-methyl-4-(2-oxopropyl)-4H-pyrazol-3-one
CID 116817746
3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid
CID 14956191
3-[1-(2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827049
5-(methoxymethyl)-2-(2-nitrophenyl)-4H-pyrazol-3-one
CID 62318272
5-amino-2-(2-nitrophenyl)-4H-pyrazol-3-one
CID 83535658
2-(2-nitrophenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
CID 83196989
3-[1-(1-cyclopropylethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]propanoic acid
CID 61305393
(4R)-4-acetyl-1-(2-nitrophenyl)pyrrolidine-2,3,5-trione
CID 98552878
4-(2-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2844179
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid (CID 61305387) is 3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid is CC1=NN(c2ccccc2[N+](=O)[O-])C(=O)C1CCC(=O)O.
What is the InChIKey of 3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid?
The InChIKey is CYPAPUUHHWGRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-8-9(6-7-12(17)18)13(19)15(14-8)10-4-2-3-5-11(10)16(20)21/h2-5,9H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid?
3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid has a molecular weight of 291.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-1-(2-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 61305387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).