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

C15H16ClFN2 — CID 66016704

IUPAC3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCc1cc(F)ccc1-n1nc2c(c1Cl)CCCCC2
InChIInChI=1S/C15H16ClFN2/c1-10-9-11(17)7-8-14(10)19-15(16)12-5-3-2-4-6-13(12)18-19/h7-9H,2-6H2,1H3
InChIKeyRPWPWJOARUMXNC-UHFFFAOYSA-N
MW278.76 g/mol
LogP4.24
Rot. Bonds1

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

3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (PubChem CID 66016704) has the molecular formula C15H16ClFN2 and a molecular weight of 278.76 g/mol. Its IUPAC name is 3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.

Molecular Properties

Compound Name3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
PubChem CID66016704
Molecular FormulaC15H16ClFN2
Molecular Weight278.76 g/mol
Exact Mass278.10
IUPAC Name3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole
SMILESCc1cc(F)ccc1-n1nc2c(c1Cl)CCCCC2
InChIInChI=1S/C15H16ClFN2/c1-10-9-11(17)7-8-14(10)19-15(16)12-5-3-2-4-6-13(12)18-19/h7-9H,2-6H2,1H3
InChIKeyRPWPWJOARUMXNC-UHFFFAOYSA-N
XLogP4.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The IUPAC name of 3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole (CID 66016704) is 3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole.
What is the SMILES notation for 3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The canonical SMILES for 3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is Cc1cc(F)ccc1-n1nc2c(c1Cl)CCCCC2.
What is the InChIKey of 3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
The InChIKey is RPWPWJOARUMXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2/c1-10-9-11(17)7-8-14(10)19-15(16)12-5-3-2-4-6-13(12)18-19/h7-9H,2-6H2,1H3.
What are the key properties of 3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole?
3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole has a molecular weight of 278.76 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-fluoro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole is sourced from PubChem (CID 66016704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).