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

C14H12ClF3N2 — CID 66016707

IUPAC3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESFc1cc(F)c(-n2nc3c(c2Cl)CCCCC3)cc1F
InChIInChI=1S/C14H12ClF3N2/c15-14-8-4-2-1-3-5-12(8)19-20(14)13-7-10(17)9(16)6-11(13)18/h6-7H,1-5H2
InChIKeyPTACNODBEKKEQJ-UHFFFAOYSA-N
MW300.71 g/mol
LogP4.21
Rot. Bonds1

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

3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (PubChem CID 66016707) has the molecular formula C14H12ClF3N2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.

Molecular Properties

Compound Name3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
PubChem CID66016707
Molecular FormulaC14H12ClF3N2
Molecular Weight300.71 g/mol
Exact Mass300.06
IUPAC Name3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESFc1cc(F)c(-n2nc3c(c2Cl)CCCCC3)cc1F
InChIInChI=1S/C14H12ClF3N2/c15-14-8-4-2-1-3-5-12(8)19-20(14)13-7-10(17)9(16)6-11(13)18/h6-7H,1-5H2
InChIKeyPTACNODBEKKEQJ-UHFFFAOYSA-N
XLogP4.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The IUPAC name of 3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (CID 66016707) is 3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.
What is the SMILES notation for 3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The canonical SMILES for 3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is Fc1cc(F)c(-n2nc3c(c2Cl)CCCCC3)cc1F.
What is the InChIKey of 3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The InChIKey is PTACNODBEKKEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2/c15-14-8-4-2-1-3-5-12(8)19-20(14)13-7-10(17)9(16)6-11(13)18/h6-7H,1-5H2.
What are the key properties of 3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole has a molecular weight of 300.71 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is sourced from PubChem (CID 66016707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).