About [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol
[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol (PubChem CID 164718973) has the molecular formula C26H27ClFN5O3
and a molecular weight of 511.99 g/mol. Its IUPAC name is [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol.
Molecular Properties
| Compound Name | [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol |
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| PubChem CID | 164718973 |
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| Molecular Formula | C26H27ClFN5O3 |
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| Molecular Weight | 511.99 g/mol |
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| Exact Mass | 511.18 |
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| IUPAC Name | [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol |
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| SMILES | COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cn(CC3CC3)nn2)cc1 |
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| InChI | InChI=1S/C26H27ClFN5O3/c1-16(36-15-18-5-8-20(35-2)9-6-18)21-11-19(28)7-10-23(21)33-24(12-25(27)30-33)26(34)22-14-32(31-29-22)13-17-3-4-17/h5-12,14,16-17,26,34H,3-4,13,15H2,1-2H3/t16-,26?/m1/s1 |
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| InChIKey | LMIXDOCTUBEAHM-DIERRCTGSA-N |
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| XLogP | 5.03 |
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| TPSA | 87.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.99 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The IUPAC name of [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol (CID 164718973) is [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol.
What is the SMILES notation for [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The canonical SMILES for [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cn(CC3CC3)nn2)cc1.
What is the InChIKey of [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
The InChIKey is LMIXDOCTUBEAHM-DIERRCTGSA-N. The full InChI is InChI=1S/C26H27ClFN5O3/c1-16(36-15-18-5-8-20(35-2)9-6-18)21-11-19(28)7-10-23(21)33-24(12-25(27)30-33)26(34)22-14-32(31-29-22)13-17-3-4-17/h5-12,14,16-17,26,34H,3-4,13,15H2,1-2H3/t16-,26?/m1/s1.
What are the key properties of [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol?
[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol has a molecular weight of 511.99 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 164718973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).