2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol

C25H28N6O2 — CID 118072883

IUPAC2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC(OCCO)CC5)c4)cn3)c2)cn1
InChIInChI=1S/C25H28N6O2/c1-30-16-21(14-28-30)18-3-2-4-19(11-18)25-26-12-20(13-27-25)22-15-29-31(17-22)23-5-7-24(8-6-23)33-10-9-32/h2-4,11-17,23-24,32H,5-10H2,1H3
InChIKeyFBLYAPISWYRDDN-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.90
Rot. Bonds7

About 2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol

2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol (PubChem CID 118072883) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol.

Molecular Properties

Compound Name2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol
PubChem CID118072883
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC(OCCO)CC5)c4)cn3)c2)cn1
InChIInChI=1S/C25H28N6O2/c1-30-16-21(14-28-30)18-3-2-4-19(11-18)25-26-12-20(13-27-25)22-15-29-31(17-22)23-5-7-24(8-6-23)33-10-9-32/h2-4,11-17,23-24,32H,5-10H2,1H3
InChIKeyFBLYAPISWYRDDN-UHFFFAOYSA-N
XLogP3.90
TPSA90.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol?
The IUPAC name of 2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol (CID 118072883) is 2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol.
What is the SMILES notation for 2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol?
The canonical SMILES for 2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC(OCCO)CC5)c4)cn3)c2)cn1.
What is the InChIKey of 2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol?
The InChIKey is FBLYAPISWYRDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-30-16-21(14-28-30)18-3-2-4-19(11-18)25-26-12-20(13-27-25)22-15-29-31(17-22)23-5-7-24(8-6-23)33-10-9-32/h2-4,11-17,23-24,32H,5-10H2,1H3.
What are the key properties of 2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol?
2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol has a molecular weight of 444.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]oxyethanol is sourced from PubChem (CID 118072883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).