3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate

C24H23N6O2- — CID 140877997

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

3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 140877997) has the molecular formula C24H23N6O2- and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 140877997
• Molecular Formula: C24H23N6O2-
• Molecular Weight: 427.49 g/mol
• Exact Mass: 427.19
• IUPAC Name: 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCCC(C(=O)[O-])C5)c4)cn3)c2)cn1
• InChI: InChI=1S/C24H24N6O2/c1-29-14-20(12-27-29)16-4-2-5-17(8-16)23-25-10-19(11-26-23)21-13-28-30(15-21)22-7-3-6-18(9-22)24(31)32/h2,4-5,8,10-15,18,22H,3,6-7,9H2,1H3,(H,31,32)/p-1
• InChIKey: UMRTVSWOGOHWDR-UHFFFAOYSA-M
• XLogP: 2.89
• TPSA: 101.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.49
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 140877997) is 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C5CCCC(C(=O)[O-])C5)c4)cn3)c2)cn1.

What is the InChIKey of 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate?

The InChIKey is UMRTVSWOGOHWDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24N6O2/c1-29-14-20(12-27-29)16-4-2-5-17(8-16)23-25-10-19(11-26-23)21-13-28-30(15-21)22-7-3-6-18(9-22)24(31)32/h2,4-5,8,10-15,18,22H,3,6-7,9H2,1H3,(H,31,32)/p-1.

What are the key properties of 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate?

3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 427.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140877997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).