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

C22H26ClN5O — CID 46884695

IUPAC2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C22H26ClN5O/c1-22(2,13-29)28-11-8-16(9-12-28)21-19(18-7-10-24-14-25-18)20(26-27-21)15-3-5-17(23)6-4-15/h3-7,10,14,16,29H,8-9,11-13H2,1-2H3,(H,26,27)
InChIKeyKPWMQBPJZXGXJB-UHFFFAOYSA-N
MW411.94 g/mol
LogP4.14
Rot. Bonds5

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

2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol (PubChem CID 46884695) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol
PubChem CID46884695
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C22H26ClN5O/c1-22(2,13-29)28-11-8-16(9-12-28)21-19(18-7-10-24-14-25-18)20(26-27-21)15-3-5-17(23)6-4-15/h3-7,10,14,16,29H,8-9,11-13H2,1-2H3,(H,26,27)
InChIKeyKPWMQBPJZXGXJB-UHFFFAOYSA-N
XLogP4.14
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol (CID 46884695) is 2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol is CC(C)(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol?
The InChIKey is KPWMQBPJZXGXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-22(2,13-29)28-11-8-16(9-12-28)21-19(18-7-10-24-14-25-18)20(26-27-21)15-3-5-17(23)6-4-15/h3-7,10,14,16,29H,8-9,11-13H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol?
2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol has a molecular weight of 411.94 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 46884695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).