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

C21H23ClN6O2 — CID 10025518

IUPAC1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCNc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1
InChIInChI=1S/C21H23ClN6O2/c1-23-21-24-9-6-16(25-21)18-19(13-2-4-15(22)5-3-13)26-27-20(18)14-7-10-28(11-8-14)17(30)12-29/h2-6,9,14,29H,7-8,10-12H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyCPXIWEUGFCLGTF-UHFFFAOYSA-N
MW426.91 g/mol
LogP2.93
Rot. Bonds5

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

1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 10025518) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID10025518
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESCNc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1
InChIInChI=1S/C21H23ClN6O2/c1-23-21-24-9-6-16(25-21)18-19(13-2-4-15(22)5-3-13)26-27-20(18)14-7-10-28(11-8-14)17(30)12-29/h2-6,9,14,29H,7-8,10-12H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyCPXIWEUGFCLGTF-UHFFFAOYSA-N
XLogP2.93
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 10025518) is 1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is CNc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1.
What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is CPXIWEUGFCLGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-23-21-24-9-6-16(25-21)18-19(13-2-4-15(22)5-3-13)26-27-20(18)14-7-10-28(11-8-14)17(30)12-29/h2-6,9,14,29H,7-8,10-12H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 426.91 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 10025518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).