About 4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile
4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile (PubChem CID 134439953) has the molecular formula C23H19F3N8
and a molecular weight of 464.46 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile.
Molecular Properties
| Compound Name | 4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile |
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| PubChem CID | 134439953 |
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| Molecular Formula | C23H19F3N8 |
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| Molecular Weight | 464.46 g/mol |
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| Exact Mass | 464.17 |
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| IUPAC Name | 4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile |
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| SMILES | Cc1c(-c2ccc(C#N)cc2)nn(CC2CC2)c1Nc1cc(-n2cc(C(F)(F)F)cn2)ncn1 |
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| InChI | InChI=1S/C23H19F3N8/c1-14-21(17-6-4-15(9-27)5-7-17)32-34(11-16-2-3-16)22(14)31-19-8-20(29-13-28-19)33-12-18(10-30-33)23(24,25)26/h4-8,10,12-13,16H,2-3,11H2,1H3,(H,28,29,31) |
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| InChIKey | PWCZUQRDQMIQTQ-UHFFFAOYSA-N |
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| XLogP | 4.88 |
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| TPSA | 97.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 464.46 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile (CID 134439953) is 4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile is Cc1c(-c2ccc(C#N)cc2)nn(CC2CC2)c1Nc1cc(-n2cc(C(F)(F)F)cn2)ncn1.
What is the InChIKey of 4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile?
The InChIKey is PWCZUQRDQMIQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N8/c1-14-21(17-6-4-15(9-27)5-7-17)32-34(11-16-2-3-16)22(14)31-19-8-20(29-13-28-19)33-12-18(10-30-33)23(24,25)26/h4-8,10,12-13,16H,2-3,11H2,1H3,(H,28,29,31).
What are the key properties of 4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile?
4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile has a molecular weight of 464.46 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylmethyl)-4-methyl-5-[[6-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 134439953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).