4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine

C22H24ClN5O — CID 46884696

IUPAC4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine
SMILESClc1ccc(-c2n[nH]c(C3CCN(C4CCOC4)CC3)c2-c2ccncn2)cc1
InChIInChI=1S/C22H24ClN5O/c23-17-3-1-15(2-4-17)21-20(19-5-9-24-14-25-19)22(27-26-21)16-6-10-28(11-7-16)18-8-12-29-13-18/h1-5,9,14,16,18H,6-8,10-13H2,(H,26,27)
InChIKeyTYOFBPUAMABHNL-UHFFFAOYSA-N
MW409.92 g/mol
LogP4.16
Rot. Bonds4

About 4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine

4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine (PubChem CID 46884696) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine
PubChem CID46884696
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Name4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine
SMILESClc1ccc(-c2n[nH]c(C3CCN(C4CCOC4)CC3)c2-c2ccncn2)cc1
InChIInChI=1S/C22H24ClN5O/c23-17-3-1-15(2-4-17)21-20(19-5-9-24-14-25-19)22(27-26-21)16-6-10-28(11-7-16)18-8-12-29-13-18/h1-5,9,14,16,18H,6-8,10-13H2,(H,26,27)
InChIKeyTYOFBPUAMABHNL-UHFFFAOYSA-N
XLogP4.16
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine?
The IUPAC name of 4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine (CID 46884696) is 4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine is Clc1ccc(-c2n[nH]c(C3CCN(C4CCOC4)CC3)c2-c2ccncn2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine?
The InChIKey is TYOFBPUAMABHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c23-17-3-1-15(2-4-17)21-20(19-5-9-24-14-25-19)22(27-26-21)16-6-10-28(11-7-16)18-8-12-29-13-18/h1-5,9,14,16,18H,6-8,10-13H2,(H,26,27).
What are the key properties of 4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine?
4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine has a molecular weight of 409.92 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5-[1-(oxolan-3-yl)piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine is sourced from PubChem (CID 46884696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).