[5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate

C23H23FN2O2 — CID 21314225

IUPAC[5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate
SMILESCc1cc(OC(=O)c2cccc(F)c2)n(C(C)c2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C23H23FN2O2/c1-15-12-22(28-23(27)20-8-5-9-21(24)14-20)26(25-15)16(2)18-11-10-17-6-3-4-7-19(17)13-18/h5,8-14,16H,3-4,6-7H2,1-2H3
InChIKeyWYXSDNQSFCITRK-UHFFFAOYSA-N
MW378.45 g/mol
LogP5.04
Rot. Bonds4

About [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate

[5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate (PubChem CID 21314225) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate
PubChem CID21314225
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name[5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate
SMILESCc1cc(OC(=O)c2cccc(F)c2)n(C(C)c2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C23H23FN2O2/c1-15-12-22(28-23(27)20-8-5-9-21(24)14-20)26(25-15)16(2)18-11-10-17-6-3-4-7-19(17)13-18/h5,8-14,16H,3-4,6-7H2,1-2H3
InChIKeyWYXSDNQSFCITRK-UHFFFAOYSA-N
XLogP5.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate?
The IUPAC name of [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate (CID 21314225) is [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate.
What is the SMILES notation for [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate?
The canonical SMILES for [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate is Cc1cc(OC(=O)c2cccc(F)c2)n(C(C)c2ccc3c(c2)CCCC3)n1.
What is the InChIKey of [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate?
The InChIKey is WYXSDNQSFCITRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-15-12-22(28-23(27)20-8-5-9-21(24)14-20)26(25-15)16(2)18-11-10-17-6-3-4-7-19(17)13-18/h5,8-14,16H,3-4,6-7H2,1-2H3.
What are the key properties of [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate?
[5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate has a molecular weight of 378.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]pyrazol-3-yl] 3-fluorobenzoate is sourced from PubChem (CID 21314225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).