3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole

C14H17ClN4 — CID 79822674

IUPAC3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCc1cc(-n2nc3c(c2Cl)CCCCC3)nc(C)n1
InChIInChI=1S/C14H17ClN4/c1-9-8-13(17-10(2)16-9)19-14(15)11-6-4-3-5-7-12(11)18-19/h8H,3-7H2,1-2H3
InChIKeyUHOZAYLPFOQSGS-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.20
Rot. Bonds1

About 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole

3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (PubChem CID 79822674) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.

Molecular Properties

Compound Name3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
PubChem CID79822674
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCc1cc(-n2nc3c(c2Cl)CCCCC3)nc(C)n1
InChIInChI=1S/C14H17ClN4/c1-9-8-13(17-10(2)16-9)19-14(15)11-6-4-3-5-7-12(11)18-19/h8H,3-7H2,1-2H3
InChIKeyUHOZAYLPFOQSGS-UHFFFAOYSA-N
XLogP3.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The IUPAC name of 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (CID 79822674) is 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.
What is the SMILES notation for 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The canonical SMILES for 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is Cc1cc(-n2nc3c(c2Cl)CCCCC3)nc(C)n1.
What is the InChIKey of 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The InChIKey is UHOZAYLPFOQSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-9-8-13(17-10(2)16-9)19-14(15)11-6-4-3-5-7-12(11)18-19/h8H,3-7H2,1-2H3.
What are the key properties of 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole has a molecular weight of 276.77 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,6-dimethylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is sourced from PubChem (CID 79822674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).