About [2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308477) has the molecular formula C28H26ClF2N3O4S
and a molecular weight of 574.05 g/mol. Its IUPAC name is [2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
Molecular Properties
| Compound Name | [2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| PubChem CID | 58308477 |
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| Molecular Formula | C28H26ClF2N3O4S |
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| Molecular Weight | 574.05 g/mol |
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| Exact Mass | 573.13 |
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| IUPAC Name | [2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone |
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| SMILES | Cn1ncc(C(=O)c2ccc(OC(F)F)c(N=S3(=O)CCCCC3)c2Cl)c1OCc1ccc2ccccc2c1 |
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| InChI | InChI=1S/C28H26ClF2N3O4S/c1-34-27(37-17-18-9-10-19-7-3-4-8-20(19)15-18)22(16-32-34)26(35)21-11-12-23(38-28(30)31)25(24(21)29)33-39(36)13-5-2-6-14-39/h3-4,7-12,15-16,28H,2,5-6,13-14,17H2,1H3 |
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| InChIKey | FEEYMMJMTAKQCD-UHFFFAOYSA-N |
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| XLogP | 6.92 |
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| TPSA | 82.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.05 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308477) is [2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is Cn1ncc(C(=O)c2ccc(OC(F)F)c(N=S3(=O)CCCCC3)c2Cl)c1OCc1ccc2ccccc2c1.
What is the InChIKey of [2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is FEEYMMJMTAKQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O4S/c1-34-27(37-17-18-9-10-19-7-3-4-8-20(19)15-18)22(16-32-34)26(35)21-11-12-23(38-28(30)31)25(24(21)29)33-39(36)13-5-2-6-14-39/h3-4,7-12,15-16,28H,2,5-6,13-14,17H2,1H3.
What are the key properties of [2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 574.05 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).