1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid

C11H13N5O4 — CID 66017144

IUPAC1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid
SMILESCCCc1nn(C)c(-n2cnc(C(=O)O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O4/c1-3-4-7-9(16(19)20)10(14(2)13-7)15-5-8(11(17)18)12-6-15/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyAXJSLSTXWBNDEA-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.16
Rot. Bonds5

About 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid

1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid (PubChem CID 66017144) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid
PubChem CID66017144
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid
SMILESCCCc1nn(C)c(-n2cnc(C(=O)O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O4/c1-3-4-7-9(16(19)20)10(14(2)13-7)15-5-8(11(17)18)12-6-15/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyAXJSLSTXWBNDEA-UHFFFAOYSA-N
XLogP1.16
TPSA116.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
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

1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid
CID 66029582
2-[4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperazin-1-yl]acetonitrile
CID 66016672
1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)-1,2,4-triazole
CID 66018336
4-(1-methyl-4-nitro-3-propylpyrazol-5-yl)thiomorpholine-3-carboxylic acid
CID 82902696
N,4-dimethyl-1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperidin-4-amine
CID 115305500
1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)piperidin-3-ol
CID 66020040
methyl 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)pyrrolidine-2-carboxylate
CID 66017343
2-[carboxymethyl-(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]acetic acid
CID 66014095
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
CID 66016089
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
CID 133423341
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid (CID 66017144) is 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid is CCCc1nn(C)c(-n2cnc(C(=O)O)c2)c1[N+](=O)[O-].
What is the InChIKey of 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid?
The InChIKey is AXJSLSTXWBNDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4/c1-3-4-7-9(16(19)20)10(14(2)13-7)15-5-8(11(17)18)12-6-15/h5-6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid?
1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 66017144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).