2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone

C26H29FN4O2 — CID 55657260

IUPAC2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCc1ccc(-n2ncc(C(=O)N3CCN(C(=O)Cc4ccc(F)cc4)CC3)c2C(C)C)cc1
InChIInChI=1S/C26H29FN4O2/c1-18(2)25-23(17-28-31(25)22-10-4-19(3)5-11-22)26(33)30-14-12-29(13-15-30)24(32)16-20-6-8-21(27)9-7-20/h4-11,17-18H,12-16H2,1-3H3
InChIKeyBZHMXTXAISFWMJ-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.97
Rot. Bonds5

About 2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 55657260) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID55657260
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCc1ccc(-n2ncc(C(=O)N3CCN(C(=O)Cc4ccc(F)cc4)CC3)c2C(C)C)cc1
InChIInChI=1S/C26H29FN4O2/c1-18(2)25-23(17-28-31(25)22-10-4-19(3)5-11-22)26(33)30-14-12-29(13-15-30)24(32)16-20-6-8-21(27)9-7-20/h4-11,17-18H,12-16H2,1-3H3
InChIKeyBZHMXTXAISFWMJ-UHFFFAOYSA-N
XLogP3.97
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-1-[4-(5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carbonyl)piperazin-1-yl]ethanone
CID 46433118
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 119416222
1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-4-carboxamide
CID 31901327
N-(2,3-dimethylphenyl)-2-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 31905864
[4-(ethylaminomethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 119646121
1-[4-(2,5-difluorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 48869030
(2,2-dimethylmorpholin-4-yl)-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
CID 86981283
N-(3-methylphenyl)-4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide
CID 56509941
4-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721063
2-fluoro-6-[4-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]benzonitrile
CID 38615630
2-(4-fluorophenyl)-1-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]ethanone
CID 55657486
2-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 35371198

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone (CID 55657260) is 2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone is Cc1ccc(-n2ncc(C(=O)N3CCN(C(=O)Cc4ccc(F)cc4)CC3)c2C(C)C)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is BZHMXTXAISFWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-18(2)25-23(17-28-31(25)22-10-4-19(3)5-11-22)26(33)30-14-12-29(13-15-30)24(32)16-20-6-8-21(27)9-7-20/h4-11,17-18H,12-16H2,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 448.54 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55657260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).