2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

C28H22FN5OS — CID 71467392

IUPAC2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccccc1C1=NN(C2=NC(=O)CS2)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C28H22FN5OS/c1-18-7-5-6-10-22(18)24-15-25(34(31-24)28-30-26(35)17-36-28)23-16-33(21-8-3-2-4-9-21)32-27(23)19-11-13-20(29)14-12-19/h2-14,16,25H,15,17H2,1H3
InChIKeyRUNLKOVWCGMTNE-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.77
Rot. Bonds4

About 2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 71467392) has the molecular formula C28H22FN5OS and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
PubChem CID71467392
Molecular FormulaC28H22FN5OS
Molecular Weight495.58 g/mol
Exact Mass495.15
IUPAC Name2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
SMILESCc1ccccc1C1=NN(C2=NC(=O)CS2)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1
InChIInChI=1S/C28H22FN5OS/c1-18-7-5-6-10-22(18)24-15-25(34(31-24)28-30-26(35)17-36-28)23-16-33(21-8-3-2-4-9-21)32-27(23)19-11-13-20(29)14-12-19/h2-14,16,25H,15,17H2,1H3
InChIKeyRUNLKOVWCGMTNE-UHFFFAOYSA-N
XLogP5.77
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-fluorophenyl)-4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 71600462
1-(4-bromophenyl)-4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-(4-methylphenyl)pyrazole
CID 118734047
[(3R)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 57392485
3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid
CID 158065196
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-naphthalen-2-yl-1-phenylpyrazole
CID 3452431
4-[(3S)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]-3-naphthalen-2-yl-1-phenylpyrazole
CID 25321666
4-[5-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844173
1-[5-(4-fluorophenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 71600723
2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 136718223
2-[3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 135656488
2-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 136718224
[3-(1,3-diphenylpyrazol-4-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 155811304

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of 2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 71467392) is 2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is Cc1ccccc1C1=NN(C2=NC(=O)CS2)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1.
What is the InChIKey of 2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is RUNLKOVWCGMTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5OS/c1-18-7-5-6-10-22(18)24-15-25(34(31-24)28-30-26(35)17-36-28)23-16-33(21-8-3-2-4-9-21)32-27(23)19-11-13-20(29)14-12-19/h2-14,16,25H,15,17H2,1H3.
What are the key properties of 2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 495.58 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 71467392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).