1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone

C23H26ClN5O3 — CID 10344014

IUPAC1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C23H26ClN5O3/c1-31-12-13-32-14-20(30)29-10-7-17(8-11-29)23-21(19-6-9-25-15-26-19)22(27-28-23)16-2-4-18(24)5-3-16/h2-6,9,15,17H,7-8,10-14H2,1H3,(H,27,28)
InChIKeyVXIDJPBGEWGVPY-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.56
Rot. Bonds8

About 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone

1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone (PubChem CID 10344014) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
PubChem CID10344014
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
SMILESCOCCOCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C23H26ClN5O3/c1-31-12-13-32-14-20(30)29-10-7-17(8-11-29)23-21(19-6-9-25-15-26-19)22(27-28-23)16-2-4-18(24)5-3-16/h2-6,9,15,17H,7-8,10-14H2,1H3,(H,27,28)
InChIKeyVXIDJPBGEWGVPY-UHFFFAOYSA-N
XLogP3.56
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Sd-0006
CID 9865587
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanol
CID 9827288
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-2-ol
CID 9844525
4-(3-(4-chlorophenyl)-5-(1-(methylsulfonyl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidine
CID 9844883
p38 MAP Kinase Inhibitor V
CID 9884921
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methoxyethanone
CID 10319451
1-(4-(3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanone
CID 22037230
1-(4-(3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methoxyethanone
CID 22037368
4-[3-(1-acetylpiperidin-4-yl)-5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22066045
4-(3-(4-chlorophenyl)-5-(1-(2-methoxyethyl)piperidin-4-yl)-1H-pyrazol-4-yl)pyridine
CID 22953801
[2-[2-(4-Chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 3952630
(1S,2S)-2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)cyclopentanol
CID 46865979

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone (CID 10344014) is 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone is COCCOCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
The InChIKey is VXIDJPBGEWGVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-31-12-13-32-14-20(30)29-10-7-17(8-11-29)23-21(19-6-9-25-15-26-19)22(27-28-23)16-2-4-18(24)5-3-16/h2-6,9,15,17H,7-8,10-14H2,1H3,(H,27,28).
What are the key properties of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone?
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone has a molecular weight of 455.95 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone is sourced from PubChem (CID 10344014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).