5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile

C11H8ClN7 — CID 63790400

IUPAC5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile
SMILESCCc1nn(-c2ncnc3nc[nH]c23)c(Cl)c1C#N
InChIInChI=1S/C11H8ClN7/c1-2-7-6(3-13)9(12)19(18-7)11-8-10(15-4-14-8)16-5-17-11/h4-5H,2H2,1H3,(H,14,15,16,17)
InChIKeyRISWVIDXITXQSF-UHFFFAOYSA-N
MW273.69 g/mol
LogP1.63
Rot. Bonds2

About 5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile

5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile (PubChem CID 63790400) has the molecular formula C11H8ClN7 and a molecular weight of 273.69 g/mol. Its IUPAC name is 5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile
PubChem CID63790400
Molecular FormulaC11H8ClN7
Molecular Weight273.69 g/mol
Exact Mass273.05
IUPAC Name5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile
SMILESCCc1nn(-c2ncnc3nc[nH]c23)c(Cl)c1C#N
InChIInChI=1S/C11H8ClN7/c1-2-7-6(3-13)9(12)19(18-7)11-8-10(15-4-14-8)16-5-17-11/h4-5H,2H2,1H3,(H,14,15,16,17)
InChIKeyRISWVIDXITXQSF-UHFFFAOYSA-N
XLogP1.63
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile (CID 63790400) is 5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile is CCc1nn(-c2ncnc3nc[nH]c23)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile?
The InChIKey is RISWVIDXITXQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN7/c1-2-7-6(3-13)9(12)19(18-7)11-8-10(15-4-14-8)16-5-17-11/h4-5H,2H2,1H3,(H,14,15,16,17).
What are the key properties of 5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile?
5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile has a molecular weight of 273.69 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-1-(7H-purin-6-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 63790400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).