4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C7H4ClN3O2 — CID 22460866

IUPAC4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C7H4ClN3O2/c8-5-4-3(7(12)13)1-9-6(4)11-2-10-5/h1-2H,(H,12,13)(H,9,10,11)
InChIKeyLRWDLEGXXQAORM-UHFFFAOYSA-N
MW197.58 g/mol
LogP1.31
Rot. Bonds1

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 22460866) has the molecular formula C7H4ClN3O2 and a molecular weight of 197.58 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID22460866
Molecular FormulaC7H4ClN3O2
Molecular Weight197.58 g/mol
Exact Mass197.00
IUPAC Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C7H4ClN3O2/c8-5-4-3(7(12)13)1-9-6(4)11-2-10-5/h1-2H,(H,12,13)(H,9,10,11)
InChIKeyLRWDLEGXXQAORM-UHFFFAOYSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.58
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 22460866) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is O=C(O)c1c[nH]c2ncnc(Cl)c12.
What is the InChIKey of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is LRWDLEGXXQAORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O2/c8-5-4-3(7(12)13)1-9-6(4)11-2-10-5/h1-2H,(H,12,13)(H,9,10,11).
What are the key properties of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 197.58 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 22460866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).