1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid

C11H7N5O4S — CID 107347083

IUPAC1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid
SMILESCc1csc2c(-n3cc([N+](=O)[O-])c(C(=O)O)n3)ncnc12
InChIInChI=1S/C11H7N5O4S/c1-5-3-21-9-7(5)12-4-13-10(9)15-2-6(16(19)20)8(14-15)11(17)18/h2-4H,1H3,(H,17,18)
InChIKeyLNNZCDRUHGDRNR-UHFFFAOYSA-N
MW305.28 g/mol
LogP1.79
Rot. Bonds3

About 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid

1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid (PubChem CID 107347083) has the molecular formula C11H7N5O4S and a molecular weight of 305.28 g/mol. Its IUPAC name is 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid
PubChem CID107347083
Molecular FormulaC11H7N5O4S
Molecular Weight305.28 g/mol
Exact Mass305.02
IUPAC Name1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid
SMILESCc1csc2c(-n3cc([N+](=O)[O-])c(C(=O)O)n3)ncnc12
InChIInChI=1S/C11H7N5O4S/c1-5-3-21-9-7(5)12-4-13-10(9)15-2-6(16(19)20)8(14-15)11(17)18/h2-4H,1H3,(H,17,18)
InChIKeyLNNZCDRUHGDRNR-UHFFFAOYSA-N
XLogP1.79
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,4-triazol-3-amine
CID 102687063
1-(4-ethyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107347128
4-nitro-1-thieno[3,2-c]pyridin-4-ylpyrazole-3-carboxylic acid
CID 107346999
1-(4-ethyl-3-oxopyrazin-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107347104
1-(5-bromopyrimidin-2-yl)-4-nitropyrazole-3-carboxylic acid
CID 107346975
1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 102685906
1-(2-cyano-6-methylphenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347122
4-ethyl-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 102685971
1,4-dinitropyrazole-3-carboxylic acid
CID 19620662
4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
2-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]oxyacetic acid
CID 102685980
1-(7-methylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-ol
CID 102687027

Frequently Asked Questions

What is the IUPAC name of 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid (CID 107347083) is 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid is Cc1csc2c(-n3cc([N+](=O)[O-])c(C(=O)O)n3)ncnc12.
What is the InChIKey of 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid?
The InChIKey is LNNZCDRUHGDRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O4S/c1-5-3-21-9-7(5)12-4-13-10(9)15-2-6(16(19)20)8(14-15)11(17)18/h2-4H,1H3,(H,17,18).
What are the key properties of 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid?
1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid has a molecular weight of 305.28 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 107347083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).