2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone

C25H26ClFN4O2 — CID 55879926

IUPAC2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)Cc3c(C)nn(-c4ccc(Cl)cc4)c3C)CC2)cc1F
InChIInChI=1S/C25H26ClFN4O2/c1-16-4-5-19(14-23(16)27)25(33)30-12-10-29(11-13-30)24(32)15-22-17(2)28-31(18(22)3)21-8-6-20(26)7-9-21/h4-9,14H,10-13,15H2,1-3H3
InChIKeyMXNYRSPPMPFIFZ-UHFFFAOYSA-N
MW468.96 g/mol
LogP4.12
Rot. Bonds4

About 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 55879926) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
PubChem CID55879926
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC Name2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)Cc3c(C)nn(-c4ccc(Cl)cc4)c3C)CC2)cc1F
InChIInChI=1S/C25H26ClFN4O2/c1-16-4-5-19(14-23(16)27)25(33)30-12-10-29(11-13-30)24(32)15-22-17(2)28-31(18(22)3)21-8-6-20(26)7-9-21/h4-9,14H,10-13,15H2,1-3H3
InChIKeyMXNYRSPPMPFIFZ-UHFFFAOYSA-N
XLogP4.12
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 55850486
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112830572
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 55825023
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 60507539
1-[4-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802531
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-thiomorpholin-4-ylethanone
CID 56815935
1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258314
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 55760214
[4-[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 55879028
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(2,2-dimethylmorpholin-4-yl)ethanone
CID 86998388
(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119173627
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55852855

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone (CID 55879926) is 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone is Cc1ccc(C(=O)N2CCN(C(=O)Cc3c(C)nn(-c4ccc(Cl)cc4)c3C)CC2)cc1F.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is MXNYRSPPMPFIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c1-16-4-5-19(14-23(16)27)25(33)30-12-10-29(11-13-30)24(32)15-22-17(2)28-31(18(22)3)21-8-6-20(26)7-9-21/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone?
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 468.96 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55879926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).