[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone

C31H22F2N4O — CID 57392485

IUPAC[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C31H22F2N4O/c32-24-15-11-21(12-16-24)28-19-29(37(34-28)31(38)23-7-3-1-4-8-23)27-20-36(26-9-5-2-6-10-26)35-30(27)22-13-17-25(33)18-14-22/h1-18,20,29H,19H2/t29-/m1/s1
InChIKeyQDKHTUSZGUQNKX-GDLZYMKVSA-N
MW504.54 g/mol
LogP6.81
Rot. Bonds5

About [(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone

[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 57392485) has the molecular formula C31H22F2N4O and a molecular weight of 504.54 g/mol. Its IUPAC name is [(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID57392485
Molecular FormulaC31H22F2N4O
Molecular Weight504.54 g/mol
Exact Mass504.18
IUPAC Name[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C31H22F2N4O/c32-24-15-11-21(12-16-24)28-19-29(37(34-28)31(38)23-7-3-1-4-8-23)27-20-36(26-9-5-2-6-10-26)35-30(27)22-13-17-25(33)18-14-22/h1-18,20,29H,19H2/t29-/m1/s1
InChIKeyQDKHTUSZGUQNKX-GDLZYMKVSA-N
XLogP6.81
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 57392485) is [(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of [(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is QDKHTUSZGUQNKX-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H22F2N4O/c32-24-15-11-21(12-16-24)28-19-29(37(34-28)31(38)23-7-3-1-4-8-23)27-20-36(26-9-5-2-6-10-26)35-30(27)22-13-17-25(33)18-14-22/h1-18,20,29H,19H2/t29-/m1/s1.
What are the key properties of [(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 504.54 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 57392485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).