(2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride

C21H23Cl2N5O2 — CID 69374300

IUPAC(2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride
SMILESC[C@H](O)C(=O)n1nc(-c2ccc(Cl)cc2)c(-c2ccncn2)c1C1CCNCC1.Cl
InChIInChI=1S/C21H22ClN5O2.ClH/c1-13(28)21(29)27-20(15-6-9-23-10-7-15)18(17-8-11-24-12-25-17)19(26-27)14-2-4-16(22)5-3-14;/h2-5,8,11-13,15,23,28H,6-7,9-10H2,1H3;1H/t13-;/m0./s1
InChIKeyAEGUUVWEDBRQFP-ZOWNYOTGSA-N
MW448.35 g/mol
LogP3.57
Rot. Bonds4

About (2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride

(2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride (PubChem CID 69374300) has the molecular formula C21H23Cl2N5O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is (2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride
PubChem CID69374300
Molecular FormulaC21H23Cl2N5O2
Molecular Weight448.35 g/mol
Exact Mass447.12
IUPAC Name(2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride
SMILESC[C@H](O)C(=O)n1nc(-c2ccc(Cl)cc2)c(-c2ccncn2)c1C1CCNCC1.Cl
InChIInChI=1S/C21H22ClN5O2.ClH/c1-13(28)21(29)27-20(15-6-9-23-10-7-15)18(17-8-11-24-12-25-17)19(26-27)14-2-4-16(22)5-3-14;/h2-5,8,11-13,15,23,28H,6-7,9-10H2,1H3;1H/t13-;/m0./s1
InChIKeyAEGUUVWEDBRQFP-ZOWNYOTGSA-N
XLogP3.57
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride?
The IUPAC name of (2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride (CID 69374300) is (2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride.
What is the SMILES notation for (2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride?
The canonical SMILES for (2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride is C[C@H](O)C(=O)n1nc(-c2ccc(Cl)cc2)c(-c2ccncn2)c1C1CCNCC1.Cl.
What is the InChIKey of (2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride?
The InChIKey is AEGUUVWEDBRQFP-ZOWNYOTGSA-N. The full InChI is InChI=1S/C21H22ClN5O2.ClH/c1-13(28)21(29)27-20(15-6-9-23-10-7-15)18(17-8-11-24-12-25-17)19(26-27)14-2-4-16(22)5-3-14;/h2-5,8,11-13,15,23,28H,6-7,9-10H2,1H3;1H/t13-;/m0./s1.
What are the key properties of (2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride?
(2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride has a molecular weight of 448.35 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(4-chlorophenyl)-5-piperidin-4-yl-4-pyrimidin-4-ylpyrazol-1-yl]-2-hydroxypropan-1-one;hydrochloride is sourced from PubChem (CID 69374300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).