3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one

C23H27ClN6O — CID 10575042

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one
SMILESCCc1c(C(=O)C(C)CN2CCN(c3cccc(Cl)c3)CC2)cnn1-c1ncccn1
InChIInChI=1S/C23H27ClN6O/c1-3-21-20(15-27-30(21)23-25-8-5-9-26-23)22(31)17(2)16-28-10-12-29(13-11-28)19-7-4-6-18(24)14-19/h4-9,14-15,17H,3,10-13,16H2,1-2H3
InChIKeyXHFPBQGCEKKPOF-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.52
Rot. Bonds7

About 3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one

3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one (PubChem CID 10575042) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one
PubChem CID10575042
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one
SMILESCCc1c(C(=O)C(C)CN2CCN(c3cccc(Cl)c3)CC2)cnn1-c1ncccn1
InChIInChI=1S/C23H27ClN6O/c1-3-21-20(15-27-30(21)23-25-8-5-9-26-23)22(31)17(2)16-28-10-12-29(13-11-28)19-7-4-6-18(24)14-19/h4-9,14-15,17H,3,10-13,16H2,1-2H3
InChIKeyXHFPBQGCEKKPOF-UHFFFAOYSA-N
XLogP3.52
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-(5-ethyl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 55650522
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31853159
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
N-butan-2-yl-1-(3-chlorophenyl)-5-ethylpyrazole-4-carboxamide
CID 46671572
[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24663755
1-(3-chlorophenyl)-5-ethyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyrazole-4-carboxamide
CID 32953030
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
(2R)-2-[[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119244369
1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 52654373
1-(3-chlorophenyl)-5-ethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carboxamide
CID 46589414
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56533804
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]pyrimidine
CID 171909306

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one (CID 10575042) is 3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one is CCc1c(C(=O)C(C)CN2CCN(c3cccc(Cl)c3)CC2)cnn1-c1ncccn1.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one?
The InChIKey is XHFPBQGCEKKPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-3-21-20(15-27-30(21)23-25-8-5-9-26-23)22(31)17(2)16-28-10-12-29(13-11-28)19-7-4-6-18(24)14-19/h4-9,14-15,17H,3,10-13,16H2,1-2H3.
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one?
3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one has a molecular weight of 438.96 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]-1-(5-ethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropan-1-one is sourced from PubChem (CID 10575042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).