2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone

C22H23ClFN5O2 — CID 16678997

IUPAC2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCc1c(Cl)c(-c2ncccn2)nn1CC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClFN5O2/c1-15-19(23)20(21-25-9-2-10-26-21)27-29(15)14-18(30)28-11-7-22(31,8-12-28)13-16-3-5-17(24)6-4-16/h2-6,9-10,31H,7-8,11-14H2,1H3
InChIKeyVDNRYFZNXDBLGG-UHFFFAOYSA-N
MW443.91 g/mol
LogP3.04
Rot. Bonds5

About 2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone

2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone (PubChem CID 16678997) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone
PubChem CID16678997
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCc1c(Cl)c(-c2ncccn2)nn1CC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23ClFN5O2/c1-15-19(23)20(21-25-9-2-10-26-21)27-29(15)14-18(30)28-11-7-22(31,8-12-28)13-16-3-5-17(24)6-4-16/h2-6,9-10,31H,7-8,11-14H2,1H3
InChIKeyVDNRYFZNXDBLGG-UHFFFAOYSA-N
XLogP3.04
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone (CID 16678997) is 2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone is Cc1c(Cl)c(-c2ncccn2)nn1CC(=O)N1CCC(O)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone?
The InChIKey is VDNRYFZNXDBLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c1-15-19(23)20(21-25-9-2-10-26-21)27-29(15)14-18(30)28-11-7-22(31,8-12-28)13-16-3-5-17(24)6-4-16/h2-6,9-10,31H,7-8,11-14H2,1H3.
What are the key properties of 2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone?
2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone has a molecular weight of 443.91 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 16678997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).