(4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone

C25H24FN5OS — CID 45498960

IUPAC(4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C25H24FN5OS/c1-17-23(33-24(27-17)19-7-9-20(26)10-8-19)21-15-22(29-28-21)25(32)31-13-11-30(12-14-31)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,28,29)
InChIKeyPKHKEJQCHMOMOU-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.61
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone

(4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone (PubChem CID 45498960) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone
PubChem CID45498960
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC Name(4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)n[nH]1
InChIInChI=1S/C25H24FN5OS/c1-17-23(33-24(27-17)19-7-9-20(26)10-8-19)21-15-22(29-28-21)25(32)31-13-11-30(12-14-31)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,28,29)
InChIKeyPKHKEJQCHMOMOU-UHFFFAOYSA-N
XLogP4.61
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone (CID 45498960) is (4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone is Cc1nc(-c2ccc(F)cc2)sc1-c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)n[nH]1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone?
The InChIKey is PKHKEJQCHMOMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-17-23(33-24(27-17)19-7-9-20(26)10-8-19)21-15-22(29-28-21)25(32)31-13-11-30(12-14-31)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3,(H,28,29).
What are the key properties of (4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone has a molecular weight of 461.57 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 45498960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).