7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C8H6N4O4 — CID 668033

IUPAC7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)cnc2c([N+](=O)[O-])cnn12
InChIInChI=1S/C8H6N4O4/c1-4-5(8(13)14)2-9-7-6(12(15)16)3-10-11(4)7/h2-3H,1H3,(H,13,14)
InChIKeyGBJNFXGZENAWEN-UHFFFAOYSA-N
MW222.16 g/mol
LogP0.64
Rot. Bonds2

About 7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid

7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 668033) has the molecular formula C8H6N4O4 and a molecular weight of 222.16 g/mol. Its IUPAC name is 7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID668033
Molecular FormulaC8H6N4O4
Molecular Weight222.16 g/mol
Exact Mass222.04
IUPAC Name7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)cnc2c([N+](=O)[O-])cnn12
InChIInChI=1S/C8H6N4O4/c1-4-5(8(13)14)2-9-7-6(12(15)16)3-10-11(4)7/h2-3H,1H3,(H,13,14)
InChIKeyGBJNFXGZENAWEN-UHFFFAOYSA-N
XLogP0.64
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 668033) is 7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)cnc2c([N+](=O)[O-])cnn12.
What is the InChIKey of 7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is GBJNFXGZENAWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O4/c1-4-5(8(13)14)2-9-7-6(12(15)16)3-10-11(4)7/h2-3H,1H3,(H,13,14).
What are the key properties of 7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 222.16 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-nitropyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 668033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).