About [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol
[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol (PubChem CID 164718575) has the molecular formula C27H27F3N4O2
and a molecular weight of 496.53 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol.
Molecular Properties
| Compound Name | [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol |
|---|
| PubChem CID | 164718575 |
|---|
| Molecular Formula | C27H27F3N4O2 |
|---|
| Molecular Weight | 496.53 g/mol |
|---|
| Exact Mass | 496.21 |
|---|
| IUPAC Name | [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol |
|---|
| SMILES | Cc1nn(CC2CC2)cc1C(O)c1cc(C(F)F)nn1-c1ccc(F)cc1COCc1ccccc1 |
|---|
| InChI | InChI=1S/C27H27F3N4O2/c1-17-22(14-33(31-17)13-18-7-8-18)26(35)25-12-23(27(29)30)32-34(25)24-10-9-21(28)11-20(24)16-36-15-19-5-3-2-4-6-19/h2-6,9-12,14,18,26-27,35H,7-8,13,15-16H2,1H3 |
|---|
| InChIKey | WHYIBUYGPICMKA-UHFFFAOYSA-N |
|---|
| XLogP | 5.66 |
|---|
| TPSA | 65.10 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 496.53 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol?
The IUPAC name of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol (CID 164718575) is [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol.
What is the SMILES notation for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol?
The canonical SMILES for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol is Cc1nn(CC2CC2)cc1C(O)c1cc(C(F)F)nn1-c1ccc(F)cc1COCc1ccccc1.
What is the InChIKey of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol?
The InChIKey is WHYIBUYGPICMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-17-22(14-33(31-17)13-18-7-8-18)26(35)25-12-23(27(29)30)32-34(25)24-10-9-21(28)11-20(24)16-36-15-19-5-3-2-4-6-19/h2-6,9-12,14,18,26-27,35H,7-8,13,15-16H2,1H3.
What are the key properties of [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol?
[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol has a molecular weight of 496.53 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-[3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazol-5-yl]methanol is sourced from PubChem (CID 164718575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).