(2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride

C22H24Cl2N4O2 — CID 70209192

IUPAC(2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride
SMILESC[C@H](O)C(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.Cl
InChIInChI=1S/C22H23ClN4O2.ClH/c1-14(28)22(29)27-12-8-17(9-13-27)21-19(15-6-10-24-11-7-15)20(25-26-21)16-2-4-18(23)5-3-16;/h2-7,10-11,14,17,28H,8-9,12-13H2,1H3,(H,25,26);1H/t14-;/m0./s1
InChIKeyKYHLEMYNPBKHLW-UQKRIMTDSA-N
MW447.37 g/mol
LogP4.30
Rot. Bonds4

About (2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride

(2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride (PubChem CID 70209192) has the molecular formula C22H24Cl2N4O2 and a molecular weight of 447.37 g/mol. Its IUPAC name is (2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride
PubChem CID70209192
Molecular FormulaC22H24Cl2N4O2
Molecular Weight447.37 g/mol
Exact Mass446.13
IUPAC Name(2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride
SMILESC[C@H](O)C(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.Cl
InChIInChI=1S/C22H23ClN4O2.ClH/c1-14(28)22(29)27-12-8-17(9-13-27)21-19(15-6-10-24-11-7-15)20(25-26-21)16-2-4-18(23)5-3-16;/h2-7,10-11,14,17,28H,8-9,12-13H2,1H3,(H,25,26);1H/t14-;/m0./s1
InChIKeyKYHLEMYNPBKHLW-UQKRIMTDSA-N
XLogP4.30
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride?
The IUPAC name of (2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride (CID 70209192) is (2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride.
What is the SMILES notation for (2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride?
The canonical SMILES for (2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride is C[C@H](O)C(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.Cl.
What is the InChIKey of (2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride?
The InChIKey is KYHLEMYNPBKHLW-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H23ClN4O2.ClH/c1-14(28)22(29)27-12-8-17(9-13-27)21-19(15-6-10-24-11-7-15)20(25-26-21)16-2-4-18(23)5-3-16;/h2-7,10-11,14,17,28H,8-9,12-13H2,1H3,(H,25,26);1H/t14-;/m0./s1.
What are the key properties of (2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride?
(2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride has a molecular weight of 447.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;hydrochloride is sourced from PubChem (CID 70209192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).