5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid

C19H11ClN6O4S — CID 158360631

IUPAC5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid
SMILESO=Cc1cnn2ccc(-c3ccc(C(=O)O)s3)nc12.O=Cc1cnn2ccc(Cl)nc12
InChIInChI=1S/C12H7N3O3S.C7H4ClN3O/c16-6-7-5-13-15-4-3-8(14-11(7)15)9-1-2-10(19-9)12(17)18;8-6-1-2-11-7(10-6)5(4-12)3-9-11/h1-6H,(H,17,18);1-4H
InChIKeyGTKRONXEVCBOFW-UHFFFAOYSA-N
MW454.86 g/mol
LogP3.16
Rot. Bonds4

About 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid

5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid (PubChem CID 158360631) has the molecular formula C19H11ClN6O4S and a molecular weight of 454.86 g/mol. Its IUPAC name is 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid
PubChem CID158360631
Molecular FormulaC19H11ClN6O4S
Molecular Weight454.86 g/mol
Exact Mass454.03
IUPAC Name5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid
SMILESO=Cc1cnn2ccc(-c3ccc(C(=O)O)s3)nc12.O=Cc1cnn2ccc(Cl)nc12
InChIInChI=1S/C12H7N3O3S.C7H4ClN3O/c16-6-7-5-13-15-4-3-8(14-11(7)15)9-1-2-10(19-9)12(17)18;8-6-1-2-11-7(10-6)5(4-12)3-9-11/h1-6H,(H,17,18);1-4H
InChIKeyGTKRONXEVCBOFW-UHFFFAOYSA-N
XLogP3.16
TPSA131.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid (CID 158360631) is 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid is O=Cc1cnn2ccc(-c3ccc(C(=O)O)s3)nc12.O=Cc1cnn2ccc(Cl)nc12.
What is the InChIKey of 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid?
The InChIKey is GTKRONXEVCBOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O3S.C7H4ClN3O/c16-6-7-5-13-15-4-3-8(14-11(7)15)9-1-2-10(19-9)12(17)18;8-6-1-2-11-7(10-6)5(4-12)3-9-11/h1-6H,(H,17,18);1-4H.
What are the key properties of 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid?
5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid has a molecular weight of 454.86 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropyrazolo[1,5-a]pyrimidine-3-carbaldehyde;5-(3-formylpyrazolo[1,5-a]pyrimidin-5-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 158360631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).