4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole

C31H23F3N4O — CID 118708205

IUPAC4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(F)cc1
InChIInChI=1S/C31H23F3N4O/c1-20-30(31(39-29-10-6-5-9-26(29)34)38(35-20)24-7-3-2-4-8-24)28-19-27(21-11-13-22(32)14-12-21)36-37(28)25-17-15-23(33)16-18-25/h2-18,28H,19H2,1H3
InChIKeyHQGSRTZNAKWKTR-UHFFFAOYSA-N
MW524.55 g/mol
LogP7.75
Rot. Bonds6

About 4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole

4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole (PubChem CID 118708205) has the molecular formula C31H23F3N4O and a molecular weight of 524.55 g/mol. Its IUPAC name is 4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole
PubChem CID118708205
Molecular FormulaC31H23F3N4O
Molecular Weight524.55 g/mol
Exact Mass524.18
IUPAC Name4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole
SMILESCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(F)cc1
InChIInChI=1S/C31H23F3N4O/c1-20-30(31(39-29-10-6-5-9-26(29)34)38(35-20)24-7-3-2-4-8-24)28-19-27(21-11-13-22(32)14-12-21)36-37(28)25-17-15-23(33)16-18-25/h2-18,28H,19H2,1H3
InChIKeyHQGSRTZNAKWKTR-UHFFFAOYSA-N
XLogP7.75
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-benzyl-5-phenylpyrazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 9905772
3-(1,5-diphenylpyrazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 10314006
5-(4-Methoxyphenyl)-1,3-diphenyl-1H-pyrazole
CID 14532339
US11576897, Example 303
CID 66665587
US11576897, Example 300
CID 135230558
3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-1-(4-fluorophenyl)-5-phenyl-1H-pyrazole
CID 11442938
3-[3-fluoro-5-(4-methoxytetrahydropyran-4-yl)phenoxymethyl]-1,5-diphenyl-1H-pyrazole
CID 11487950
3-(4-fluorophenyl)-4-[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
CID 57399423
(5S)-1-(4-fluorophenyl)-1'-(4-methoxyphenyl)spiro[4H-indazole-5,6'-cyclohexene]
CID 155538097
US10183913, Example 347
CID 123138852
3-(1-benzyl-3-phenylpyrazol-5-yl)oxy-N,N-dimethylpropan-1-amine
CID 10568821
4-Benzyl-1-(4-ethylphenyl)-5-methyl-3-propan-2-yloxypyrazole
CID 118430639

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole?
The IUPAC name of 4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole (CID 118708205) is 4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole.
What is the SMILES notation for 4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole?
The canonical SMILES for 4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole is Cc1nn(-c2ccccc2)c(Oc2ccccc2F)c1C1CC(c2ccc(F)cc2)=NN1c1ccc(F)cc1.
What is the InChIKey of 4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole?
The InChIKey is HQGSRTZNAKWKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N4O/c1-20-30(31(39-29-10-6-5-9-26(29)34)38(35-20)24-7-3-2-4-8-24)28-19-27(21-11-13-22(32)14-12-21)36-37(28)25-17-15-23(33)16-18-25/h2-18,28H,19H2,1H3.
What are the key properties of 4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole?
4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole has a molecular weight of 524.55 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazole is sourced from PubChem (CID 118708205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).