4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one

C23H22N6O — CID 72943398

IUPAC4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC(=O)CC5)c4)cn3)c2)cn1
InChIInChI=1S/C23H22N6O/c1-28-14-19(12-26-28)16-3-2-4-17(9-16)23-24-10-18(11-25-23)20-13-27-29(15-20)21-5-7-22(30)8-6-21/h2-4,9-15,21H,5-8H2,1H3
InChIKeyJVJSSDJUTKFSFS-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.09
Rot. Bonds4

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

4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one (PubChem CID 72943398) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is 4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one
PubChem CID72943398
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC(=O)CC5)c4)cn3)c2)cn1
InChIInChI=1S/C23H22N6O/c1-28-14-19(12-26-28)16-3-2-4-17(9-16)23-24-10-18(11-25-23)20-13-27-29(15-20)21-5-7-22(30)8-6-21/h2-4,9-15,21H,5-8H2,1H3
InChIKeyJVJSSDJUTKFSFS-UHFFFAOYSA-N
XLogP4.09
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one?
The IUPAC name of 4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one (CID 72943398) is 4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one?
The canonical SMILES for 4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCC(=O)CC5)c4)cn3)c2)cn1.
What is the InChIKey of 4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one?
The InChIKey is JVJSSDJUTKFSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O/c1-28-14-19(12-26-28)16-3-2-4-17(9-16)23-24-10-18(11-25-23)20-13-27-29(15-20)21-5-7-22(30)8-6-21/h2-4,9-15,21H,5-8H2,1H3.
What are the key properties of 4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one?
4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one has a molecular weight of 398.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexan-1-one is sourced from PubChem (CID 72943398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).