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

C16H19ClN2 — CID 66022207

IUPAC3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCc1ccc(-n2nc3c(c2Cl)CCCCC3)c(C)c1
InChIInChI=1S/C16H19ClN2/c1-11-8-9-15(12(2)10-11)19-16(17)13-6-4-3-5-7-14(13)18-19/h8-10H,3-7H2,1-2H3
InChIKeyTUTBAWHLPXYJKZ-UHFFFAOYSA-N
MW274.80 g/mol
LogP4.41
Rot. Bonds1

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

3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (PubChem CID 66022207) has the molecular formula C16H19ClN2 and a molecular weight of 274.80 g/mol. Its IUPAC name is 3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.

Molecular Properties

Compound Name3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
PubChem CID66022207
Molecular FormulaC16H19ClN2
Molecular Weight274.80 g/mol
Exact Mass274.12
IUPAC Name3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCc1ccc(-n2nc3c(c2Cl)CCCCC3)c(C)c1
InChIInChI=1S/C16H19ClN2/c1-11-8-9-15(12(2)10-11)19-16(17)13-6-4-3-5-7-14(13)18-19/h8-10H,3-7H2,1-2H3
InChIKeyTUTBAWHLPXYJKZ-UHFFFAOYSA-N
XLogP4.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The IUPAC name of 3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (CID 66022207) is 3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.
What is the SMILES notation for 3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The canonical SMILES for 3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is Cc1ccc(-n2nc3c(c2Cl)CCCCC3)c(C)c1.
What is the InChIKey of 3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The InChIKey is TUTBAWHLPXYJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2/c1-11-8-9-15(12(2)10-11)19-16(17)13-6-4-3-5-7-14(13)18-19/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole has a molecular weight of 274.80 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is sourced from PubChem (CID 66022207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).