7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine

C13H8Cl3N3 — CID 143067621

IUPAC7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine
SMILESClC1=CCC=CC(c2cc(Cl)n3nccc3n2)=C1Cl
InChIInChI=1S/C13H8Cl3N3/c14-9-4-2-1-3-8(13(9)16)10-7-11(15)19-12(18-10)5-6-17-19/h1,3-7H,2H2
InChIKeyJKNPTVKVWWEGMH-UHFFFAOYSA-N
MW312.59 g/mol
LogP4.42
Rot. Bonds1

About 7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine

7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 143067621) has the molecular formula C13H8Cl3N3 and a molecular weight of 312.59 g/mol. Its IUPAC name is 7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID143067621
Molecular FormulaC13H8Cl3N3
Molecular Weight312.59 g/mol
Exact Mass310.98
IUPAC Name7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine
SMILESClC1=CCC=CC(c2cc(Cl)n3nccc3n2)=C1Cl
InChIInChI=1S/C13H8Cl3N3/c14-9-4-2-1-3-8(13(9)16)10-7-11(15)19-12(18-10)5-6-17-19/h1,3-7H,2H2
InChIKeyJKNPTVKVWWEGMH-UHFFFAOYSA-N
XLogP4.42
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.59
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine (CID 143067621) is 7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine is ClC1=CCC=CC(c2cc(Cl)n3nccc3n2)=C1Cl.
What is the InChIKey of 7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is JKNPTVKVWWEGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3N3/c14-9-4-2-1-3-8(13(9)16)10-7-11(15)19-12(18-10)5-6-17-19/h1,3-7H,2H2.
What are the key properties of 7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine?
7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 312.59 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2,3-dichlorocyclohepta-1,3,6-trien-1-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 143067621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).