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

C21H22ClN5O2 — CID 10319451

IUPAC1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H22ClN5O2/c1-29-12-18(28)27-10-7-15(8-11-27)21-19(17-6-9-23-13-24-17)20(25-26-21)14-2-4-16(22)5-3-14/h2-6,9,13,15H,7-8,10-12H2,1H3,(H,25,26)
InChIKeyXQLLZNCBCXQAPA-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.54
Rot. Bonds5

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

1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 10319451) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID10319451
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H22ClN5O2/c1-29-12-18(28)27-10-7-15(8-11-27)21-19(17-6-9-23-13-24-17)20(25-26-21)14-2-4-16(22)5-3-14/h2-6,9,13,15H,7-8,10-12H2,1H3,(H,25,26)
InChIKeyXQLLZNCBCXQAPA-UHFFFAOYSA-N
XLogP3.54
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methoxyethanone?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methoxyethanone (CID 10319451) is 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=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-methoxyethanone?
The InChIKey is XQLLZNCBCXQAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-29-12-18(28)27-10-7-15(8-11-27)21-19(17-6-9-23-13-24-17)20(25-26-21)14-2-4-16(22)5-3-14/h2-6,9,13,15H,7-8,10-12H2,1H3,(H,25,26).
What are the key properties of 1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 411.89 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxyethanone is sourced from PubChem (CID 10319451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).