4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole

C22H15F2N3S2 — CID 40786752

IUPAC4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESFc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H15F2N3S2/c23-16-7-3-14(4-8-16)19-13-29-22(25-19)27-20(15-5-9-17(24)10-6-15)12-18(26-27)21-2-1-11-28-21/h1-11,13,20H,12H2/t20-/m0/s1
InChIKeyNMLJSTFWCWCTLS-FQEVSTJZSA-N
MW423.51 g/mol
LogP6.51
Rot. Bonds4

About 4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole

4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole (PubChem CID 40786752) has the molecular formula C22H15F2N3S2 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
PubChem CID40786752
Molecular FormulaC22H15F2N3S2
Molecular Weight423.51 g/mol
Exact Mass423.07
IUPAC Name4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole
SMILESFc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H15F2N3S2/c23-16-7-3-14(4-8-16)19-13-29-22(25-19)27-20(15-5-9-17(24)10-6-15)12-18(26-27)21-2-1-11-28-21/h1-11,13,20H,12H2/t20-/m0/s1
InChIKeyNMLJSTFWCWCTLS-FQEVSTJZSA-N
XLogP6.51
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole (CID 40786752) is 4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole is Fc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
The InChIKey is NMLJSTFWCWCTLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H15F2N3S2/c23-16-7-3-14(4-8-16)19-13-29-22(25-19)27-20(15-5-9-17(24)10-6-15)12-18(26-27)21-2-1-11-28-21/h1-11,13,20H,12H2/t20-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole?
4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole has a molecular weight of 423.51 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 40786752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).