4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine

C22H26ClN5O — CID 22953804

IUPAC4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine
SMILESCC(C)Oc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C)CC2)n1
InChIInChI=1S/C22H26ClN5O/c1-14(2)29-22-24-11-8-18(25-22)19-20(15-4-6-17(23)7-5-15)26-27-21(19)16-9-12-28(3)13-10-16/h4-8,11,14,16H,9-10,12-13H2,1-3H3,(H,26,27)
InChIKeySDHVYXOYWBSXPQ-UHFFFAOYSA-N
MW411.94 g/mol
LogP4.78
Rot. Bonds5

About 4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine

4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine (PubChem CID 22953804) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine
PubChem CID22953804
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine
SMILESCC(C)Oc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C)CC2)n1
InChIInChI=1S/C22H26ClN5O/c1-14(2)29-22-24-11-8-18(25-22)19-20(15-4-6-17(23)7-5-15)26-27-21(19)16-9-12-28(3)13-10-16/h4-8,11,14,16H,9-10,12-13H2,1-3H3,(H,26,27)
InChIKeySDHVYXOYWBSXPQ-UHFFFAOYSA-N
XLogP4.78
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 54.78
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-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine?
The IUPAC name of 4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine (CID 22953804) is 4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine is CC(C)Oc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C)CC2)n1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine?
The InChIKey is SDHVYXOYWBSXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c1-14(2)29-22-24-11-8-18(25-22)19-20(15-4-6-17(23)7-5-15)26-27-21(19)16-9-12-28(3)13-10-16/h4-8,11,14,16H,9-10,12-13H2,1-3H3,(H,26,27).
What are the key properties of 4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine?
4-[3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine has a molecular weight of 411.94 g/mol, XLogP of 4.78, 5 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-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-2-propan-2-yloxypyrimidine is sourced from PubChem (CID 22953804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).