3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline

C11H8ClN5 — CID 90103354

IUPAC3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline
SMILESNc1cccc(-c2nc(Cl)c3[nH]ncc3n2)c1
InChIInChI=1S/C11H8ClN5/c12-10-9-8(5-14-17-9)15-11(16-10)6-2-1-3-7(13)4-6/h1-5H,13H2,(H,14,17)
InChIKeyMJSBARLMCBCQLE-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.26
Rot. Bonds1

About 3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline

3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline (PubChem CID 90103354) has the molecular formula C11H8ClN5 and a molecular weight of 245.67 g/mol. Its IUPAC name is 3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline.

Molecular Properties

Compound Name3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline
PubChem CID90103354
Molecular FormulaC11H8ClN5
Molecular Weight245.67 g/mol
Exact Mass245.05
IUPAC Name3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline
SMILESNc1cccc(-c2nc(Cl)c3[nH]ncc3n2)c1
InChIInChI=1S/C11H8ClN5/c12-10-9-8(5-14-17-9)15-11(16-10)6-2-1-3-7(13)4-6/h1-5H,13H2,(H,14,17)
InChIKeyMJSBARLMCBCQLE-UHFFFAOYSA-N
XLogP2.26
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline?
The IUPAC name of 3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline (CID 90103354) is 3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline.
What is the SMILES notation for 3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline?
The canonical SMILES for 3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline is Nc1cccc(-c2nc(Cl)c3[nH]ncc3n2)c1.
What is the InChIKey of 3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline?
The InChIKey is MJSBARLMCBCQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5/c12-10-9-8(5-14-17-9)15-11(16-10)6-2-1-3-7(13)4-6/h1-5H,13H2,(H,14,17).
What are the key properties of 3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline?
3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline has a molecular weight of 245.67 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1H-pyrazolo[4,5-d]pyrimidin-5-yl)aniline is sourced from PubChem (CID 90103354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).