6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid

C12H13N5O4 — CID 106034578

IUPAC6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESCc1c(CNc2ncc(C(=O)O)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C12H13N5O4/c1-7-9(6-15-16(7)2)5-14-11-10(17(20)21)3-8(4-13-11)12(18)19/h3-4,6H,5H2,1-2H3,(H,13,14)(H,18,19)
InChIKeyUHLQDBSMXJIBFN-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.34
Rot. Bonds5

About 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid

6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid (PubChem CID 106034578) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid
PubChem CID106034578
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid
SMILESCc1c(CNc2ncc(C(=O)O)cc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C12H13N5O4/c1-7-9(6-15-16(7)2)5-14-11-10(17(20)21)3-8(4-13-11)12(18)19/h3-4,6H,5H2,1-2H3,(H,13,14)(H,18,19)
InChIKeyUHLQDBSMXJIBFN-UHFFFAOYSA-N
XLogP1.34
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.34
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

5-chloro-6-[(1,5-dimethylpyrazol-4-yl)methylamino]pyridine-3-carboxylic acid
CID 106034383
6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile
CID 106048232
6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442374
6-[(4-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442087
6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81438582
6-[2-(2-methylpyrazol-3-yl)ethylamino]-5-nitropyridine-3-carboxylic acid
CID 103007389
4-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-N-methyl-5-nitropyrimidine-2,4-diamine
CID 106041456
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442231
6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-hydrazinyl-5-nitropyrimidin-4-amine
CID 106043390
[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133405666

Frequently Asked Questions

What is the IUPAC name of 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid (CID 106034578) is 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid is Cc1c(CNc2ncc(C(=O)O)cc2[N+](=O)[O-])cnn1C.
What is the InChIKey of 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is UHLQDBSMXJIBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-7-9(6-15-16(7)2)5-14-11-10(17(20)21)3-8(4-13-11)12(18)19/h3-4,6H,5H2,1-2H3,(H,13,14)(H,18,19).
What are the key properties of 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid?
6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 106034578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).