2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol

C25H20FN3O2S — CID 155534754

IUPAC2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol
SMILESCOc1cccc(-c2csc(N3N=C(c4ccc(F)cc4)CC3c3ccccc3O)n2)c1
InChIInChI=1S/C25H20FN3O2S/c1-31-19-6-4-5-17(13-19)22-15-32-25(27-22)29-23(20-7-2-3-8-24(20)30)14-21(28-29)16-9-11-18(26)12-10-16/h2-13,15,23,30H,14H2,1H3
InChIKeyAJOKYPUUKHXYKB-UHFFFAOYSA-N
MW445.52 g/mol
LogP6.02
Rot. Bonds5

About 2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol

2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 155534754) has the molecular formula C25H20FN3O2S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol
PubChem CID155534754
Molecular FormulaC25H20FN3O2S
Molecular Weight445.52 g/mol
Exact Mass445.13
IUPAC Name2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol
SMILESCOc1cccc(-c2csc(N3N=C(c4ccc(F)cc4)CC3c3ccccc3O)n2)c1
InChIInChI=1S/C25H20FN3O2S/c1-31-19-6-4-5-17(13-19)22-15-32-25(27-22)29-23(20-7-2-3-8-24(20)30)14-21(28-29)16-9-11-18(26)12-10-16/h2-13,15,23,30H,14H2,1H3
InChIKeyAJOKYPUUKHXYKB-UHFFFAOYSA-N
XLogP6.02
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol (CID 155534754) is 2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol is COc1cccc(-c2csc(N3N=C(c4ccc(F)cc4)CC3c3ccccc3O)n2)c1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is AJOKYPUUKHXYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O2S/c1-31-19-6-4-5-17(13-19)22-15-32-25(27-22)29-23(20-7-2-3-8-24(20)30)14-21(28-29)16-9-11-18(26)12-10-16/h2-13,15,23,30H,14H2,1H3.
What are the key properties of 2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol?
2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 445.52 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 155534754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).