2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine

C26H26ClN5 — CID 53497458

IUPAC2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine
SMILESClc1ccc(-c2cc(C3CCN(CCc4ccccc4)CC3)n(-c3ncccn3)n2)cc1
InChIInChI=1S/C26H26ClN5/c27-23-9-7-21(8-10-23)24-19-25(32(30-24)26-28-14-4-15-29-26)22-12-17-31(18-13-22)16-11-20-5-2-1-3-6-20/h1-10,14-15,19,22H,11-13,16-18H2
InChIKeySVHYVLJAAMPZJM-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.40
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine

2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine (PubChem CID 53497458) has the molecular formula C26H26ClN5 and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine
PubChem CID53497458
Molecular FormulaC26H26ClN5
Molecular Weight443.98 g/mol
Exact Mass443.19
IUPAC Name2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine
SMILESClc1ccc(-c2cc(C3CCN(CCc4ccccc4)CC3)n(-c3ncccn3)n2)cc1
InChIInChI=1S/C26H26ClN5/c27-23-9-7-21(8-10-23)24-19-25(32(30-24)26-28-14-4-15-29-26)22-12-17-31(18-13-22)16-11-20-5-2-1-3-6-20/h1-10,14-15,19,22H,11-13,16-18H2
InChIKeySVHYVLJAAMPZJM-UHFFFAOYSA-N
XLogP5.40
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine (CID 53497458) is 2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine is Clc1ccc(-c2cc(C3CCN(CCc4ccccc4)CC3)n(-c3ncccn3)n2)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine?
The InChIKey is SVHYVLJAAMPZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5/c27-23-9-7-21(8-10-23)24-19-25(32(30-24)26-28-14-4-15-29-26)22-12-17-31(18-13-22)16-11-20-5-2-1-3-6-20/h1-10,14-15,19,22H,11-13,16-18H2.
What are the key properties of 2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine?
2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine has a molecular weight of 443.98 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-[1-(2-phenylethyl)piperidin-4-yl]pyrazol-1-yl]pyrimidine is sourced from PubChem (CID 53497458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).