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

C26H26FN5OS — CID 45498961

IUPAC[4-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3cc(-c4sc(-c5ccc(F)cc5)nc4C)[nH]n3)CC2)c1
InChIInChI=1S/C26H26FN5OS/c1-16-4-5-17(2)23(14-16)31-10-12-32(13-11-31)26(33)22-15-21(29-30-22)24-18(3)28-25(34-24)19-6-8-20(27)9-7-19/h4-9,14-15H,10-13H2,1-3H3,(H,29,30)
InChIKeyXGGGMDXWFPEBRC-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.23
Rot. Bonds4

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

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone (PubChem CID 45498961) has the molecular formula C26H26FN5OS and a molecular weight of 475.59 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone
PubChem CID45498961
Molecular FormulaC26H26FN5OS
Molecular Weight475.59 g/mol
Exact Mass475.18
IUPAC Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)c3cc(-c4sc(-c5ccc(F)cc5)nc4C)[nH]n3)CC2)c1
InChIInChI=1S/C26H26FN5OS/c1-16-4-5-17(2)23(14-16)31-10-12-32(13-11-31)26(33)22-15-21(29-30-22)24-18(3)28-25(34-24)19-6-8-20(27)9-7-19/h4-9,14-15H,10-13H2,1-3H3,(H,29,30)
InChIKeyXGGGMDXWFPEBRC-UHFFFAOYSA-N
XLogP5.23
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[3-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1H-indazole-6-carbonyl]phenyl]benzamide
CID 9869058
5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide
CID 18621561
N-Ethyl-5-[4-methyl-2-(3-pyridinyl)-5-thiazolyl]-1H-pyrazole-3-carboxamide
CID 46889160
N-ethyl-5-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide
CID 46889199
5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethyl-1H-pyrazole-3-carboxamide
CID 46889216
US9951086, Example 119
CID 118173113
[5-(2,4-Dimethyl-1,3-Thiazol-5-Yl)-1~{h}-Pyrazol-3-Yl]-(4-Phenylpiperazin-1-Yl)methanone
CID 30848794
(3,4-dihydroisoquinolin-2(1H)-yl)(3-(4-methyl-2-(m-tolyl)thiazol-5-yl)-1H-pyrazol-5-yl)methanone
CID 49658988
3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide
CID 70753029
(3-(5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl)piperidin-1-yl)(3-phenyl-1H-pyrazol-5-yl)methanone
CID 71780375
3-(4-fluorophenyl)-N-(2-(2-(4-fluorophenyl)thiazol-4-yl)ethyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 71796461
3-(2,4-difluorophenyl)-N-(2-(2-methylthiazol-4-yl)phenyl)-1H-pyrazole-5-carboxamide
CID 73168678

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone (CID 45498961) is [4-(2,5-dimethylphenyl)piperazin-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-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)c3cc(-c4sc(-c5ccc(F)cc5)nc4C)[nH]n3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone?
The InChIKey is XGGGMDXWFPEBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5OS/c1-16-4-5-17(2)23(14-16)31-10-12-32(13-11-31)26(33)22-15-21(29-30-22)24-18(3)28-25(34-24)19-6-8-20(27)9-7-19/h4-9,14-15H,10-13H2,1-3H3,(H,29,30).
What are the key properties of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone?
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone has a molecular weight of 475.59 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 45498961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).