[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate

C26H17FN2O2 — CID 42726997

IUPAC[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate
SMILESO=C(Oc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)c1cccc2ccccc12
InChIInChI=1S/C26H17FN2O2/c27-20-13-15-21(16-14-20)29-25(17-24(28-29)19-8-2-1-3-9-19)31-26(30)23-12-6-10-18-7-4-5-11-22(18)23/h1-17H
InChIKeyJIQWVMGYVOGUSY-UHFFFAOYSA-N
MW408.43 g/mol
LogP6.05
Rot. Bonds4

About [1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate

[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate (PubChem CID 42726997) has the molecular formula C26H17FN2O2 and a molecular weight of 408.43 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate
PubChem CID42726997
Molecular FormulaC26H17FN2O2
Molecular Weight408.43 g/mol
Exact Mass408.13
IUPAC Name[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate
SMILESO=C(Oc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)c1cccc2ccccc12
InChIInChI=1S/C26H17FN2O2/c27-20-13-15-21(16-14-20)29-25(17-24(28-29)19-8-2-1-3-9-19)31-26(30)23-12-6-10-18-7-4-5-11-22(18)23/h1-17H
InChIKeyJIQWVMGYVOGUSY-UHFFFAOYSA-N
XLogP6.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate?
The IUPAC name of [1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate (CID 42726997) is [1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate?
The canonical SMILES for [1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate is O=C(Oc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)c1cccc2ccccc12.
What is the InChIKey of [1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate?
The InChIKey is JIQWVMGYVOGUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN2O2/c27-20-13-15-21(16-14-20)29-25(17-24(28-29)19-8-2-1-3-9-19)31-26(30)23-12-6-10-18-7-4-5-11-22(18)23/h1-17H.
What are the key properties of [1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate?
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 42726997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).