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

C11H13N5O4 — CID 66029582

IUPAC1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid
SMILESCCCn1nc(C)c([N+](=O)[O-])c1-n1cnc(C(=O)O)c1
InChIInChI=1S/C11H13N5O4/c1-3-4-15-10(9(16(19)20)7(2)13-15)14-5-8(11(17)18)12-6-14/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyTYRGTHYELVTAKL-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.39
Rot. Bonds5

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

1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid (PubChem CID 66029582) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid
PubChem CID66029582
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid
SMILESCCCn1nc(C)c([N+](=O)[O-])c1-n1cnc(C(=O)O)c1
InChIInChI=1S/C11H13N5O4/c1-3-4-15-10(9(16(19)20)7(2)13-15)14-5-8(11(17)18)12-6-14/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKeyTYRGTHYELVTAKL-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
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-(1-methyl-4-nitro-3-propylpyrazol-5-yl)imidazole-4-carboxylic acid
CID 66017144
1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile
CID 66028433
4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholine-3-carboxylic acid
CID 66012514
4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol
CID 107407478
3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol
CID 114680906
1-[1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66028595
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid
CID 66012323
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012315

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid (CID 66029582) is 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid is CCCn1nc(C)c([N+](=O)[O-])c1-n1cnc(C(=O)O)c1.
What is the InChIKey of 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid?
The InChIKey is TYRGTHYELVTAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4/c1-3-4-15-10(9(16(19)20)7(2)13-15)14-5-8(11(17)18)12-6-14/h5-6H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid?
1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 66029582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).